Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 11Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 139
- Core Entity Id
- 1371
- Source Entity Count
- 1
- Preferred Name
- 2-(2,3,4-trihydroxyphenyl)acetonitrile
- Name En
- Pubchem Id
- 19107661
- Smiles Canonical
- C1=CC(=C(C(=C1CC#N)O)O)O
- Molecular Formula
- C8H7NO3
- Molecular Weight
- 165.1480
- Inchikey
- YSFCTARWBAZWLO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NO3/c9-4-3-5-1-2-6(10)8(12)7(5)11/h1-2,10-12H,3H2
- Isomeric Smiles
- C1=CC(=C(C(=C1CC#N)O)O)O
- Cas Id
- Ob Score
- 53.7019
- Mol Logp
- 0.8695
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(2,3,4-Trihydroxyphenyl)Acetonitrile
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(2,3,4-Trihydroxyphenyl)Acetonitrile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(2,3,4-trihydroxyphenyl)acetonitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(2,3,4-trihydroxyphenyl)acetonitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(2,3,4-trihydroxyphenyl)acetonitrile
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(2,3,4-trihydroxyphenyl)acetonitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1538423-89-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1538423-89-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,3,4-trihydroxyphenyl)ethanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
EN300-1854254
Role
alias
Source
itcmdb_public
Preferred
No
Name
EN300-1854254
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9301126
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9301126
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1538423-89-02-(2,3,4-trihydroxyphenyl)ethanenitrileEN300-1854254SCHEMBL9301126
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003644
Tcmsp
MOL011349
Sym Map
SMIT12268
Pub Chem
19107661
Tcmbank
TCMBANKIN017538
Etcm Ingredient
2-(2,3,4-trihydroxyphenyl)acetonitrile
Itcmdb Generated
ITX-INGREDIENT-C160E7108C01
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H7NO3/c9-4-3-5-1-2-6(10)8(12)7(5)11/h1-2,10-12H,3H2
Mol Wt
165.148
Mol Log P
0.8694800000000003
Version
v1,v2
In Ch Ikey
YSFCTARWBAZWLO-UHFFFAOYSA-N
Ob Score
53.70194353.7019430953.702
Suppress
0
Num Hdonors
3
Drug Likeness
0.539
Num Hacceptors
4
Isomeric Smiles
C1=CC(=C(C(=C1CC#N)O)O)O
Molecule Weight
165.16
Canonical Smiles
C1=CC(=C(C(=C1CC#N)O)O)O
Herb Alias Names
SCHEMBL9301126EN300-18542541538423-89-0
Molecular Weight
165.040
Molecular Weight
165.16
Molecular Formula
C8H7NO3
Molecular Formula
C8H7NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.539