Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17492
- Core Entity Id
- 22611
- Source Entity Count
- 1
- Preferred Name
- Dmt
- Name En
- Pubchem Id
- 8440
- Smiles Canonical
- CNC(=O)OC1=CC2=C(C=C1)OCO2
- Molecular Formula
- C9H9NO4
- Molecular Weight
- 195.1740
- Inchikey
- GLYGYVWDYBENHG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H9NO4/c1-10-9(11)14-6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3,(H,10,11)
- Isomeric Smiles
- CNC(=O)OC1=CC2=C(C=C1)OCO2
- Cas Id
- 120-61-6
- Ob Score
- 25.4918
- Mol Logp
- 1.1335
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dmt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
DMT
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
DMT
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dmt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dmt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dmt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-Benzodioxol-5-ol, methylcarbamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxol-5-ol, methylcarbamate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-BENZENEDICARBOXYLIC ACID DIMETHYL ESTER (TEREPHTHALATEDIMETHYLESTER)
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Benzenedicarboxylic acid, dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
120-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
120-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
120-61-6
Role
alias
Source
TCMBank
Preferred
No
Name
185124_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
202644-54-0
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Methylenedioxyphenyl methylcarbamate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Methylenedioxyphenyl methylcarbamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
36910_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
63143-14-6
Role
alias
Source
TCMBank
Preferred
No
Name
86440_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-02246
Role
alias
Source
TCMBank
Preferred
No
Name
AQ-776/41343666
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1347880
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1347880
Role
alias
Source
HERB_v2
Preferred
No
Name
CARBAMIC ACID, METHYL-, 3,4-METHYLENEDIOXYPHENYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
CARBAMIC ACID, METHYL-, 3,4-METHYLENEDIOXYPHENYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 266
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70152646
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70152646
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-Me terephthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl 1,4-benzenedicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl 4-phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl p-benzenedicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl p-phthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl terephthalate
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylester kyseliny isoftalove
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylester kyseliny tereftalove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-411-8
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2580
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 4-carbomethoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl p-(methoxycarbonyl)benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164075-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C50055
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 3503
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 50221
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 50221
Role
alias
Source
itcmdb_public
Preferred
No
Name
PKR64R31AF
Role
alias
Source
HERB_v2
Preferred
No
Name
PKR64R31AF
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST010166
Role
alias
Source
TCMBank
Preferred
No
Name
Terephthalic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Terephthalic acid, dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
TimTec1_001016
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-PKR64R31AF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-PKR64R31AF
Role
alias
Source
itcmdb_public
Preferred
No
Name
WLN: 1OVR DVO1
Role
alias
Source
TCMBank
Preferred
No
Name
benzene-1,4-dicarboxylic acid dimethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
dimethyl benzene-1,4-dicarboxylate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Benzodioxol-5-ol, methylcarbamate1,4-BENZENEDICARBOXYLIC ACID DIMETHYL ESTER (TEREPHTHALATEDIMETHYLESTER)1,4-Benzenedicarboxylic acid, dimethyl ester120-60-5120-61-6185124_ALDRICH202644-54-03,4-Methylenedioxyphenyl methylcarbamate36910_RIEDEL63143-14-686440_FLUKAAI3-02246AQ-776/41343666BRN 1347880CARBAMIC ACID, METHYL-, 3,4-METHYLENEDIOXYPHENYL ESTERCCRIS 266DTXSID70152646Di-Me terephthalateDimethyl 1,4-benzenedicarboxylateDimethyl 4-phthalateDimethyl p-benzenedicarboxylateDimethyl p-phthalateDimethyl terephthalateDimethylester kyseliny isoftaloveDimethylester kyseliny tereftalove [Czech]EINECS 204-411-8HSDB 2580InChI=1/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2HMethyl 4-carbomethoxybenzoateMethyl p-(methoxycarbonyl)benzoateNCGC00164075-01NCI-C50055NSC 3503NSC 50221PKR64R31AFST010166Terephthalic acid methyl esterTerephthalic acid, dimethyl esterTimTec1_001016UNII-PKR64R31AFWLN: 1OVR DVO1benzene-1,4-dicarboxylic acid dimethyl esterdimethyl benzene-1,4-dicarboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
120-61-6
Herb
HBIN024340
Tcmsp
MOL001086
Sym Map
SMIT03562
Pub Chem
8440
Tcmbank
TCMBANKIN029247
Etcm Ingredient
DMT
Itcmdb Generated
ITX-INGREDIENT-1C698D785F06
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H9NO4/c1-10-9(11)14-6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3,(H,10,11)
Mol Wt
195.174
Cas Id
120-61-6
Smiles
CNC(=O)OC1=CC2=C(C=C1)OCO2
Mol Log P
1.1335
Version
v1,v2
In Ch Ikey
GLYGYVWDYBENHG-UHFFFAOYSA-N
Ob Score
25.4917705125.49177125.492
Suppress
0
Num Hdonors
1
Drug Likeness
0.729
Num Hacceptors
4
Isomeric Smiles
CNC(=O)OC1=CC2=C(C=C1)OCO2
Molecule Weight
194.2
Canonical Smiles
CNC(=O)OC1=CC2=C(C=C1)OCO2
Herb Alias Names
1,3-Benzodioxol-5-ol, methylcarbamate3,4-Methylenedioxyphenyl methylcarbamate120-60-5PKR64R31AFNSC 50221BRN 1347880NSC-50221UNII-PKR64R31AFCARBAMIC ACID, METHYL-, 3,4-METHYLENEDIOXYPHENYL ESTERDTXSID70152646
Molecular Weight
194.060
Molecular Weight
194.18
Molecular Formula
C10H10O4
Molecular Formula
C10H10O4
Molecular Formula
C9H9NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.665