Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26505
- Core Entity Id
- 32650
- Source Entity Count
- 1
- Preferred Name
- Mipax
- Name En
- Pubchem Id
- 8554
- Smiles Canonical
- COC(=O)C1=CC=CC=C1C(=O)OC
- Molecular Formula
- C10H10O4
- Molecular Weight
- 194.1860
- Inchikey
- NIQCNGHVCWTJSM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
- Isomeric Smiles
- COC(=O)C1=CC=CC=C1C(=O)OC
- Cas Id
- 131-11-3
- Ob Score
- 57.3970
- Mol Logp
- 1.2598
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6650
- Polar Surface Area
- 52.6000
- Molecular Volume
- 148.5100
- Alogp
- 1.5400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dimethyl Phthalate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mipax
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dimethyl Phthalate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dimethyl phthalate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mipax
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mipax
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mipax
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
08X7F5UDJM
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenedicarboxylic acid, 1,2-diethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenedicarboxylic acid, 1,2-dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenedicarboxylic acid, dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Diethyl phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dimethyl benzene-1,2-dicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dimethyl phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
1,dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
131-11-3
Role
alias
Source
HERB_v2
Preferred
No
Name
131-11-3
Role
alias
Source
TCMBank
Preferred
No
Name
131-11-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1352054-35-3
Role
alias
Source
TCMBank
Preferred
No
Name
A10802
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1NAJ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1R8D
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q42D5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q64KI
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BF2T
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20aj0r
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-S002427
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00262
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-07993
Role
alias
Source
TCMBank
Preferred
No
Name
AK-98162
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119867
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS008969337
Role
alias
Source
TCMBank
Preferred
No
Name
AN-1576
Role
alias
Source
TCMBank
Preferred
No
Name
AN-24076
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-19261
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-75577
Role
alias
Source
TCMBank
Preferred
No
Name
AX8124754
Role
alias
Source
TCMBank
Preferred
No
Name
Avolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Avolin
Role
alias
Source
TCMBank
Preferred
No
Name
Avolin
Role
alias
Source
HERB_v2
Preferred
No
Name
BBL011577
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-7041
Role
alias
Source
TCMBank
Preferred
No
Name
BC222737
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50090983
Role
alias
Source
TCMBank
Preferred
No
Name
BENZENE,1,2-DICARBOXYLIC ACID,DIMETHYL ESTER (PHTHALIC ACID,DIMETHYL ESTER)
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:ER0349
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:ER0639
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenedicarboxylic acid, diethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenedicarboxylic acid, dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
C-34265
Role
alias
Source
TCMBank
Preferred
No
Name
C11233
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-131-11-3
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-84-66-2
Role
alias
Source
TCMBank
Preferred
No
Name
CC-26717
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2674
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4609
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL323348
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL388558
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-03533
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0013981
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H7522
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3E8201
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 380
Role
alias
Source
TCMBank
Preferred
No
Name
Certified Reference Material
Role
alias
Source
TCMBank
Preferred
No
Name
DB-062803
Role
alias
Source
TCMBank
Preferred
No
Name
DIMETHYLPHTHALATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DMF (insect repellant)
Role
alias
Source
TCMBank
Preferred
No
Name
DMF, insect repellent
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_1780
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_2455
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_21780
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_22455
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76323
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76596
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3022455
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7021780
Role
alias
Source
TCMBank
Preferred
No
Name
Density Standard 1191 kg/m3
Role
alias
Source
TCMBank
Preferred
No
Name
Density Standard 1191 kg/m3, H&D Fitzgerald Ltd. Quality
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl Phthalate MIL-D-242 Mil Spec
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl Phthalate Metal Plastic IBC/Tote
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl Phthalate, Pharmaceutical Secondary Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl ester of 1,2-Benzenedicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalate, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalate, 99.5%
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalate, European Pharmacopoeia (EP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalate, LR, >=99%
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalate, PESTANAL(R), analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalate, SAJ special grade, >=98.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalate, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Diethylester kyseliny ftalove
Role
alias
Source
TCMBank
Preferred
No
Name
Diethylphthalate, A-A-59314, JAN-D-242
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl 1,2-benzendicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl benzene-o-dicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl benzeneorthodicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl o-phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl o-phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl o-phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl orthophthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl phthalate [BSI:ISO]
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl phthalate [USP]
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl phthalate, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl phthalate, PESTANAL(R), analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl phthalate, SAJ special grade, >=99.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl-1,2-benzenedicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylester kyseliny ftalove
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylester kyseliny ftalove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
EC 201-550-6
Role
alias
Source
TCMBank
Preferred
No
Name
EC 205-011-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-011-6
Role
alias
Source
TCMBank
Preferred
No
Name
EN300-18366
Role
alias
Source
TCMBank
Preferred
No
Name
ENT 262
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 028002
Role
alias
Source
TCMBank
Preferred
No
Name
Epitope ID:140105
Role
alias
Source
TCMBank
Preferred
No
Name
F1908-0104
Role
alias
Source
TCMBank
Preferred
No
Name
FLKPEMZONWLCSK-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0624802
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0625095
Role
alias
Source
TCMBank
Preferred
No
Name
Fermine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fermine
Role
alias
Source
HERB_v2
Preferred
No
Name
Fermine
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2233J05
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3369G01
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1641
Role
alias
Source
TCMBank
Preferred
No
Name
I01-6179
Role
alias
Source
TCMBank
Preferred
No
Name
I01-9418
Role
alias
Source
TCMBank
Preferred
No
Name
I952
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
J-005938
Role
alias
Source
TCMBank
Preferred
No
Name
KB-251524
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000VLC
Role
alias
Source
TCMBank
Preferred
No
Name
KSC177K2F
Role
alias
Source
TCMBank
Preferred
No
Name
KSC448E0D
Role
alias
Source
TCMBank
Preferred
No
Name
Kemester DMP
Role
alias
Source
TCMBank
Preferred
No
Name
Kodaflex DEP
Role
alias
Source
TCMBank
Preferred
No
Name
Kodaflex DMP
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1838
Role
alias
Source
TCMBank
Preferred
No
Name
LS-737
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5213082728
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8221041887
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008425
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00009111
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001336021
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001336022
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002152901
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002177800
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002177801
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Mipax
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-644-140
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-905-624
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090692-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090692-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090692-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090692-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090692-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090692-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090974-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090974-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090974-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00254098-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00254947-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259423-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259694-01
Role
alias
Source
TCMBank
Preferred
No
Name
NE10578
Role
alias
Source
TCMBank
Preferred
No
Name
NIQCNGHVCWTJSM-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-15398
Role
alias
Source
TCMBank
Preferred
No
Name
P0296
Role
alias
Source
TCMBank
Preferred
No
Name
P0302
Role
alias
Source
TCMBank
Preferred
No
Name
Palatinol M
Role
alias
Source
TCMBank
Preferred
No
Name
Palatinol M
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palatinol M
Role
alias
Source
HERB_v2
Preferred
No
Name
Phtalate de dimethyle
Role
alias
Source
TCMBank
Preferred
No
Name
Phtalate de dimethyle [ISO-French]
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic acid diethyl
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic acid, bis-C6-C8-branched alkyl esters C7-rich
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic acid, bis-ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic acid, bis-isononyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic acid, bis-isononyl ester 10 microg/mL in Cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic acid, bis-methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic acid, dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalsaeuredimethylester
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalsaeuredimethylester [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Q-200982
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste no. U102
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number U102
Role
alias
Source
TCMBank
Preferred
No
Name
RP25304
Role
alias
Source
TCMBank
Preferred
No
Name
RP27382
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-004245
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-030992
Role
alias
Source
TCMBank
Preferred
No
Name
Repeftal
Role
alias
Source
TCMBank
Preferred
No
Name
SBB060335
Role
alias
Source
TCMBank
Preferred
No
Name
SBB060561
Role
alias
Source
TCMBank
Preferred
No
Name
SC-79614
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL22296
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL34630
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000777937
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000857334
Role
alias
Source
TCMBank
Preferred
No
Name
ST24046564
Role
alias
Source
TCMBank
Preferred
No
Name
ST50406382
Role
alias
Source
TCMBank
Preferred
No
Name
ST50406385
Role
alias
Source
TCMBank
Preferred
No
Name
STL163320
Role
alias
Source
TCMBank
Preferred
No
Name
STL283931
Role
alias
Source
TCMBank
Preferred
No
Name
Solvanom
Role
alias
Source
HERB_v2
Preferred
No
Name
Solvanom
Role
alias
Source
TCMBank
Preferred
No
Name
Solvanom
Role
alias
Source
itcmdb_public
Preferred
No
Name
Solvarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Solvarone
Role
alias
Source
HERB_v2
Preferred
No
Name
Solvarone
Role
alias
Source
TCMBank
Preferred
No
Name
TR-004245
Role
alias
Source
TCMBank
Preferred
No
Name
TR-030992
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111050
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_113536
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201874
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202145
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_300183
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_301045
Role
alias
Source
TCMBank
Preferred
No
Name
UF064M00AF
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-08X7F5UDJM
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-UF064M00AF
Role
alias
Source
TCMBank
Preferred
No
Name
Unimoll DM
Role
alias
Source
TCMBank
Preferred
No
Name
Uniplex 110
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1OVR BVO1
Role
alias
Source
TCMBank
Preferred
No
Name
Z57902306
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000300
Role
alias
Source
TCMBank
Preferred
No
Name
ZB012098
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1287
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC391885
Role
alias
Source
TCMBank
Preferred
No
Name
benzene-1,2-dicarboxylic acid dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
bmse000846
Role
alias
Source
TCMBank
Preferred
No
Name
diethyl phtalate
Role
alias
Source
TCMBank
Preferred
No
Name
dimethyl benzene-1,2-dicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
dimethyl-phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
ethyl 2-(ethoxycarbonyl)benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 2-(methoxycarbonyl)benzoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dimethyl Phthalate当归DANG GUIChinese AngeIica08X7F5UDJM1,2-Benzenedicarboxylic acid, 1,2-diethyl ester1,2-Benzenedicarboxylic acid, 1,2-dimethyl ester1,2-Benzenedicarboxylic acid, dimethyl ester1,2-Diethyl phthalate1,2-dimethyl benzene-1,2-dicarboxylate1,2-dimethyl phthalate1,dimethyl ester131-11-31352054-35-3A10802AC1L1NAJAC1L1R8DAC1Q42D5AC1Q64KIACMC-1BF2TACMC-20aj0rACN-S002427AI3-00262AJ-07993AK-98162AKOS000119867AKOS008969337AN-1576AN-24076ANW-19261ANW-75577AX8124754AvolinBBL011577BB_SC-7041BC222737BDBM50090983BENZENE,1,2-DICARBOXYLIC ACID,DIMETHYL ESTER (PHTHALIC ACID,DIMETHYL ESTER)BIDD:ER0349BIDD:ER0639Benzenedicarboxylic acid, diethyl esterBenzenedicarboxylic acid, dimethyl esterC-34265C11233CAS-131-11-3CAS-84-66-2CC-26717CCRIS 2674CHEBI:4609CHEMBL323348CHEMBL388558CJ-03533CS-0013981CTK0H7522CTK3E8201Caswell No. 380Certified Reference MaterialDB-062803DIMETHYLPHTHALATEDMF (insect repellant)DMF, insect repellentDSSTox_CID_1780DSSTox_CID_2455DSSTox_GSID_21780DSSTox_GSID_22455DSSTox_RID_76323DSSTox_RID_76596DTXSID3022455DTXSID7021780Density Standard 1191 kg/m3Density Standard 1191 kg/m3, H&D Fitzgerald Ltd. QualityDiethyl Phthalate MIL-D-242 Mil SpecDiethyl Phthalate Metal Plastic IBC/ToteDiethyl Phthalate, Pharmaceutical Secondary StandardDiethyl ester of 1,2-Benzenedicarboxylic acidDiethyl phthalate, 99%Diethyl phthalate, 99.5%Diethyl phthalate, European Pharmacopoeia (EP) Reference StandardDiethyl phthalate, LR, >=99%Diethyl phthalate, PESTANAL(R), analytical standardDiethyl phthalate, SAJ special grade, >=98.0%Diethyl phthalate, United States Pharmacopeia (USP) Reference StandardDiethyl phthalic acidDiethylester kyseliny ftaloveDiethylphthalate, A-A-59314, JAN-D-242Dimethyl 1,2-benzendicarboxylateDimethyl benzene-o-dicarboxylateDimethyl benzeneorthodicarboxylateDimethyl o-phthalateDimethyl orthophthalateDimethyl phthalate [BSI:ISO]Dimethyl phthalate [USP]Dimethyl phthalate, 99%Dimethyl phthalate, PESTANAL(R), analytical standardDimethyl phthalate, SAJ special grade, >=99.0%Dimethyl-1,2-benzenedicarboxylateDimethylester kyseliny ftaloveDimethylester kyseliny ftalove [Czech]EC 201-550-6EC 205-011-6EINECS 205-011-6EN300-18366ENT 262EPA Pesticide Chemical Code 028002Epitope ID:140105F1908-0104FLKPEMZONWLCSK-UHFFFAOYSA-NFT-0624802FT-0625095FermineHMS2233J05HMS3369G01HSDB 1641I01-6179I01-9418I952InChI=1/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2HJ-005938KB-251524KS-00000VLCKSC177K2FKSC448E0DKemester DMPKodaflex DEPKodaflex DMPLS-1838LS-737MCULE-5213082728MCULE-8221041887MFCD00008425MFCD00009111MLS001336021MLS001336022MLS002152901MLS002177800MLS002177801Methyl phthalateMolPort-000-644-140MolPort-003-905-624NCGC00090692-01NCGC00090692-02NCGC00090692-03NCGC00090692-04NCGC00090692-05NCGC00090692-06NCGC00090974-04NCGC00090974-05NCGC00090974-06NCGC00254098-01NCGC00254947-01NCGC00259423-01NCGC00259694-01NE10578NIQCNGHVCWTJSM-UHFFFAOYSA-NNSC-15398P0296P0302Palatinol MPhtalate de dimethylePhtalate de dimethyle [ISO-French]Phthalic acid diethylPhthalic acid, bis-C6-C8-branched alkyl esters C7-richPhthalic acid, bis-ethyl esterPhthalic acid, bis-isononyl esterPhthalic acid, bis-isononyl ester 10 microg/mL in CyclohexanePhthalic acid, bis-methyl esterPhthalic acid, dimethyl esterPhthalsaeuredimethylesterPhthalsaeuredimethylester [German]Q-200982RCRA waste no. U102RCRA waste number U102RP25304RP27382RTR-004245RTR-030992RepeftalSBB060335SBB060561SC-79614SCHEMBL22296SCHEMBL34630SMR000777937SMR000857334ST24046564ST50406382ST50406385STL163320STL283931SolvanomSolvaroneTR-004245TR-030992Tox21_111050Tox21_113536Tox21_201874Tox21_202145Tox21_300183Tox21_301045UF064M00AFUNII-08X7F5UDJMUNII-UF064M00AFUnimoll DMUniplex 110WLN: 1OVR BVO1Z57902306ZB000300ZB012098ZINC1287ZINC391885benzene-1,2-dicarboxylic acid dimethyl esterbmse000846diethyl phtalatedimethyl benzene-1,2-dicarboxylatedimethyl-phthalateethyl 2-(ethoxycarbonyl)benzoatemethyl 2-(methoxycarbonyl)benzoate
Cross References
Trusted external identifiers retained for this final record.
Cas
131-11-3
Hit
C0585
Herb
HBIN023760HBIN035573
Npass
NPC31786
Tcmid
6397
Tcmsp
MOL005021
Sym Map
SMIT06844SMIT23604
Tcm Id
22399224004924
Pub Chem
8554
Tcmbank
TCMBANKIN055781TCMBANKIN061405
Itcmdb Generated
ITX-INGREDIENT-2704414200EAITX-INGREDIENT-B38B821C6BA0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
3.01374
Jy
3.19952
Bic
0.66087
Cic
0.99999
Phi
3.50179
Sic
0.73735
Log D
1.54
Sc 0
14
Sc 1
14
Sc 2
18
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
1.54
Chi 0
10.552
Chi 1
6.7019
Chi 2
5.38323
In Ch I
InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
Mol Wt
194.186
Pmi X
100.914
Cas Id
131-11-3
Energy
20.43
Sc 3 C
4
Sc 3 P
23
Smiles
COC(=O)C1=CC=CC=C1C(=O)OCc1([H])c([H])c(C(=O)OC([H])([H])[H])c(C(=O)OC([H])([H])[H])c([H])c1[H]
Zagreb
64
Chi 3 C
0.74357
Chi 3 P
4.62456
Chi V 0
7.94239
Chi V 1
3.96034
Chi V 2
2.52874
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
2.99432
Mol Log P
1.2598
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
49.113
Chi 3 Ch
0
Dipole X
-0.22629
Dipole Y
-0.28707
Dipole Z
0.00008
Iac Mean
1.48335
In Ch Ikey
NIQCNGHVCWTJSM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
57.39757.39710659
Suppress
0
Tcm Name
当归
Admet Bbb
-0.508
Chi V 3 C
0.22767
Chi V 3 P
1.73768
Es Sum D O
22.449
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
4
Hbd Count
0
Iac Total
35.6005
Jurs Rasa
0.7363
Jurs Rncg
0.23008
Jurs Rncs
1.08471
Jurs Rpcg
0.36732
Jurs Rpcs
3.54876
Jurs Rpsa
0.26369
Jurs Sasa
352.625
Jurs Tasa
259.641
Jurs Tpsa
92.9842
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
56.4305
Shadow Xz
26.0036
Shadow Yz
25.2199
Shadow Nu
2.80004
Tcm Name2
DANG GUI
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/2532.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.36552
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
9.049
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5601
Kappa 2 Am
4.64247
Kappa 3 Am
2.25663
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.326
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.42
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.1
Es Sum S Ch3
2.52
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-29.9459
Jurs Dpsa 3
39.2536
Jurs Fnsa 1
0.54246
Jurs Fnsa 2
-0.74375
Jurs Fnsa 3
-0.07674
Jurs Fpsa 1
0.45753
Jurs Fpsa 2
0.36523
Jurs Fpsa 3
0.03457
Jurs Pnsa 1
191.285
Jurs Pnsa 2
-262.262
Jurs Pnsa 3
-27.0604
Jurs Ppsa 1
161.339
Jurs Ppsa 3
12.1932
Jurs Wnsa 1
67.452
Jurs Wnsa 2
-92.4801
Jurs Wnsa 3
-9.54218
Jurs Wpsa 1
56.8923
Jurs Wpsa 3
4.29961
Num Pi Bonds
0
Tcm Name En
Chinese AngeIica
Admet Psa 2 D
52.461
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
1.54
Admet Ext Ppb
-1.22327
Drug Likeness
0.665
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.18635
Shadow Xyfrac
0.64855
Shadow Xzfrac
0.80324
Shadow Yzfrac
0.81159
Strain Energy
17.05
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
194.058
Molecular Sasa
370.77
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.52087
Shadow Ylength
9.13889
Shadow Zlength
3.40025
Admet Bbb Level
2
Isomeric Smiles
COC(=O)C1=CC=CC=C1C(=O)OC
Molecular Savol
328.023
Molecule Weight
194.2
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.25322
Admet Solubility
-2.165
Canonical Smiles
COC(=O)C1=CC=CC=C1C(=O)OC
Herb Alias Names
Dimethyl phthalate131-11-3DIMETHYLPHTHALATEAvolinPalatinol MSolvaroneFermineSolvanomDimethyl o-phthalate
Minimized Energy
3.38
Molecular Volume
148.51
Molecular Weight
194.184222.24
Molecule Formula
C10H10O4
Num Macro Chains
0
Molecular Formula
C10H10O4C12H14O4
Molecular Formula
C10H10O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.158
Admet Ext Hepatotoxic
-5.54571
Admet Unknown Alog P98
0
Molecular Surface Area
211.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.222
Admet Ext Ppb Applicability#Md
9.59674
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6252
Admet Ext Ppb Applicability#Mdpvalue
0.969177
Molecular Fractional Polar Surface Area
0.248
Admet Ext Hepatotoxic Applicability#Md
9.28152
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000731
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.321745