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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16774
- Core Entity Id
- 21814
- Source Entity Count
- 1
- Preferred Name
- Dep
- Name En
- Pubchem Id
- 6781
- Smiles Canonical
- CCOC(=O)C1=CC=CC=C1C(=O)OCC
- Molecular Formula
- C12H14O4
- Molecular Weight
- 222.2400
- Inchikey
- FLKPEMZONWLCSK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
- Isomeric Smiles
- CCOC(=O)C1=CC=CC=C1C(=O)OCC
- Cas Id
- 68988-18-1
- Ob Score
- 52.1855
- Mol Logp
- 2.0400
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7310
- Polar Surface Area
- 52.6000
- Molecular Volume
- 178.3500
- Alogp
- 2.2380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
DEP
Role
preferred
Source
TCMBank
Preferred
Yes
Name
DEP
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dep
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dep
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dep
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2-Benzenedicarboxylic acid, di-C4-13-alkyl esters
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenedicarboxylic acid, diethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-09-00-03172 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
48561_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
524972_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
53008_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
68988-18-1
Role
alias
Source
TCMBank
Preferred
No
Name
80080_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
84-66-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
84-66-2
Role
alias
Source
TCMBank
Preferred
No
Name
84-66-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-00329
Role
alias
Source
TCMBank
Preferred
No
Name
Anozol
Role
alias
Source
TCMBank
Preferred
No
Name
Anozol
Role
alias
Source
HERB_v2
Preferred
No
Name
Anozol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1912500
Role
alias
Source
TCMBank
Preferred
No
Name
C14175
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2675
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:34698
Role
alias
Source
TCMBank
Preferred
No
Name
D03804
Role
alias
Source
TCMBank
Preferred
No
Name
DIETHYL PHTHALATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIETHYL PHTHALATE
Role
alias
Source
HERB_v2
Preferred
No
Name
DPX-F5384
Role
alias
Source
TCMBank
Preferred
No
Name
Di-n-ethyl phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl 1,2-benzenedicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl Phthalate [USAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl o-phenylenediacetate
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl o-phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalate (NF)
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl phthalate/dimethyl phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Diethylester kyseliny ftalove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-550-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 273-520-0
Role
alias
Source
TCMBank
Preferred
No
Name
Estol 1550
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 926
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090974-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090974-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090974-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C60048
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8905
Role
alias
Source
TCMBank
Preferred
No
Name
Neantine
Role
alias
Source
HERB_v2
Preferred
No
Name
Neantine
Role
alias
Source
TCMBank
Preferred
No
Name
Neantine
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHTHALIC ACID,DIETHYL ESTER
Role
alias
Source
TCMBank
Preferred
No
Name
Palatinol A
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalol
Role
alias
Source
HERB_v2
Preferred
No
Name
Phthalol
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phthalsaeurediaethylester
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalsaeurediaethylester [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Placidol E
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste no. U088
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number U088
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406385
Role
alias
Source
TCMBank
Preferred
No
Name
Solvanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Solvanol
Role
alias
Source
TCMBank
Preferred
No
Name
Solvanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Unimoll DA
Role
alias
Source
TCMBank
Preferred
No
Name
W512206_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W517909_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 2OVR BVO2
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00001287
Role
alias
Source
TCMBank
Preferred
No
Name
benzene-1,2-dicarboxylic acid diethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
diethyl benzene-1,2-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
diethyl benzene-1,2-dicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
diethyl benzene-1,2-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Benzenedicarboxylic acid, diethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
o-Bis(ethoxycarbonyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
phthalic acid diethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
phthalic acid diethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diethyl Phthalate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diethylphthalate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
水芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Javan Waterdropwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Benzenedicarboxylic acid, di-C4-13-alkyl esters1,2-Benzenedicarboxylic acid, diethyl ester4-09-00-03172 (Beilstein Handbook Reference)48561_SUPELCO524972_ALDRICH53008_FLUKA68988-18-180080_FLUKA84-66-2AI3-00329AnozolBRN 1912500C14175CCRIS 2675CHEBI:34698D03804DIETHYL PHTHALATEDPX-F5384Di-n-ethyl phthalateDiethyl 1,2-benzenedicarboxylateDiethyl Phthalate [USAN]Diethyl o-phenylenediacetateDiethyl o-phthalateDiethyl phthalate (NF)Diethyl phthalate/dimethyl phthalateDiethylester kyseliny ftalove [Czech]EINECS 201-550-6EINECS 273-520-0Estol 1550Ethyl phthalateHSDB 926InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2HNCGC00090974-01NCGC00090974-02NCGC00090974-03NCI-C60048NSC8905NeantinePHTHALIC ACID,DIETHYL ESTERPalatinol APhthalolPhthalsaeurediaethylesterPhthalsaeurediaethylester [German]Placidol ERCRA waste no. U088RCRA waste number U088ST5406385SolvanolUnimoll DAW512206_ALDRICHW517909_ALDRICHWLN: 2OVR BVO2ZINC00001287benzene-1,2-dicarboxylic acid diethyl esterdiethyl benzene-1,2-dicarboxylateo-Benzenedicarboxylic acid, diethyl estero-Bis(ethoxycarbonyl)benzenephthalic acid diethyl esterDiethylphthalate水芹SHUI QINJavan Waterdropwort
Cross References
Trusted external identifiers retained for this final record.
Cas
68988-18-184-66-2
Herb
HBIN023404
Npass
NPC119271
Tcmid
237743529155016397
Tcmsp
MOL002095
Sym Map
SMIT01886SMIT02494SMIT04399
Tcm Id
4923
Pub Chem
6781
Tcmbank
TCMBANKIN005255TCMBANKIN053742TCMBANKIN061259
Etcm Ingredient
DEP
Itcmdb Generated
ITX-INGREDIENT-EF9EAAEBBA4CITX-INGREDIENT-46F47BFC78AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3
Jx
2.86912
Jy
3.03938
Bic
0.68301
Cic
1
Phi
4.82176
Sic
0.75
Log D
2.238
Sc 0
16
Sc 1
16
Sc 2
20
Type
Other ingredients
Alog P
2.238
Chi 0
11.9663
Chi 1
7.7019
Chi 2
6.14408
In Ch I
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
Mol Wt
222.24
Pmi X
144.673
Cas Id
68988-18-184-66-2
Energy
20.31
Sc 3 C
4
Sc 3 P
25
Smiles
CCOC(=O)C1=CC=CC=C1C(=O)OCC
Zagreb
72
Chi 3 C
0.74357
Chi 3 P
4.82469
Chi V 0
9.3566
Chi V 1
5.13541
Chi V 2
2.98652
Kappa 1
14.0625
Kappa 2
7.34999
Kappa 3
4.07679
Mol Log P
2.04
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
58.609
Chi 3 Ch
0
Dipole X
0.39501
Dipole Y
-0.41636
Dipole Z
0.00018
Iac Mean
1.42947
In Ch Ikey
FLKPEMZONWLCSK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.18551852.1855181652.186
Suppress
0
Tcm Name
水芹
Admet Bbb
-0.292
Chi V 3 C
0.22767
Chi V 3 P
1.91775
Es Sum D O
23.088
Es Sum T N
0
E Adj Equ
160.067
E Adj Mag
212.877
Hba Count
4
Hbd Count
0
Iac Total
42.8842
Jurs Rasa
0.7989
Jurs Rncg
0.21593
Jurs Rncs
0.8329
Jurs Rpcg
0.35997
Jurs Rpcs
3.4777
Jurs Rpsa
0.20109
Jurs Sasa
400.577
Jurs Tasa
320.022
Jurs Tpsa
80.5552
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
66.5172
Shadow Xz
30.91
Shadow Yz
30.5144
Shadow Nu
3.28593
Tcm Name2
SHUI QIN
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/2283.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
0.57392
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
9.7
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5491
Kappa 2 Am
6.14773
Kappa 3 Am
3.2432
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
6.442
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.477
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.017
Es Sum S Ch3
3.426
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-229.577
Jurs Dpsa 3
38.2469
Jurs Fnsa 1
0.78655
Jurs Fnsa 2
-1.13793
Jurs Fnsa 3
-0.07253
Jurs Fpsa 1
0.21344
Jurs Fpsa 2
0.17401
Jurs Fpsa 3
0.02295
Jurs Pnsa 1
315.077
Jurs Pnsa 2
-455.826
Jurs Pnsa 3
-29.0534
Jurs Ppsa 1
85.5003
Jurs Ppsa 3
9.19353
Jurs Wnsa 1
126.213
Jurs Wnsa 2
-182.593
Jurs Wnsa 3
-11.6381
Jurs Wpsa 1
34.2495
Jurs Wpsa 3
3.68272
Num Pi Bonds
0
Tcm Name En
Javan Waterdropwort
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
0.547
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
2.238
Admet Ext Ppb
-0.183612
Drug Likeness
0.731
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
14
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.45377
Shadow Xyfrac
0.54545
Shadow Xzfrac
0.81349
Shadow Yzfrac
0.82222
Strain Energy
17.35
Es Count Ss Ch2
2
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
222.089
Molecular Sasa
420.33
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1738
Shadow Ylength
10.9137
Shadow Zlength
3.4005
Admet Bbb Level
2
Isomeric Smiles
CCOC(=O)C1=CC=CC=C1C(=O)OCC
Molecular Savol
369.047
Molecule Weight
222.26
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.01042
Admet Solubility
-2.689
Canonical Smiles
CCOC(=O)C1=CC=CC=C1C(=O)OCC
Herb Alias Names
DIETHYL PHTHALATE84-66-2Ethyl phthalatephthalic acid diethyl esterAnozoldiethyl benzene-1,2-dicarboxylateDiethylphthalateNeantinePhthalolSolvanol
Minimized Energy
2.96
Molecular Weight
222.090
Molecular Volume
178.35
Molecular Weight
222.24 g/mol
Molecule Formula
C10H10O4|c12h14o4
Num Macro Chains
0
Molecular Formula
C12H14O4
Molecular Formula
C6H4(COOC2H5)2
Molecular Formula
C12H14O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1886.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.622
Admet Ext Hepatotoxic
-6.95246
Admet Unknown Alog P98
0
Molecular Surface Area
245.1
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
0.196
Admet Ext Ppb Applicability#Md
8.92611
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9012
Admet Ext Ppb Applicability#Mdpvalue
0.997659
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
8.29384
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003644
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.791361
Quantitative Estimate Of Drug Likeness（Qed）
0.731