Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 369
- Core Entity Id
- 3530
- Source Entity Count
- 1
- Preferred Name
- 2,3,4-trihydroxybenzoate
- Name En
- Pubchem Id
- 11874
- Smiles Canonical
- C1=CC(=C(C(=C1C(=O)O)O)O)O
- Molecular Formula
- C7H6O5
- Molecular Weight
- 170.1200
- Inchikey
- BRRSNXCXLSVPFC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
- Isomeric Smiles
- C1=CC(=C(C(=C1C(=O)O)O)O)O
- Cas Id
- 610-02-6
- Ob Score
- 25.9239
- Mol Logp
- 0.5016
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3,4-Trihydroxybenzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3,4-Trihydroxybenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3,4-Trihydroxybenzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,4-Trihydroxybenzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,4-trihydroxybenzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,4-trihydroxybenzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3,4-TRIHYDROXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,4-TRIHYDROXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4-Trihydroxybenzene carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,4-Trihydroxybenzene carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4-Trihydroxybenzene carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,4-Trihydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
253847_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-01971 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Pyrogallolcarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Pyrogallolcarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Pyrogallolcarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
610-02-6
Role
alias
Source
HERB_v2
Preferred
No
Name
610-02-6
Role
alias
Source
TCMBank
Preferred
No
Name
610-02-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AD1ID2JF5O
Role
alias
Source
HERB_v2
Preferred
No
Name
AD1ID2JF5O
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2210807
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2,3,4-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,3,4-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2,3,4-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 210-205-9
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002447
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002447
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC27436
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_870375
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrogallic acid-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrogallol-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrogallol-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrogallol-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrogallolcarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrogallolcarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrogallolcarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3,4-TRIHYDROXYBENZOIC ACID2,3,4-Trihydroxybenzene carboxylic acid253847_ALDRICH4-10-00-01971 (Beilstein Handbook Reference)4-Pyrogallolcarboxylic acid610-02-6AD1ID2JF5OBRN 2210807Benzoic acid, 2,3,4-trihydroxy-EINECS 210-205-9InChI=1/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12MFCD00002447NSC27436Oprea1_870375Pyrogallic acid-4-carboxylic acidPyrogallol-4-carboxylic acidPyrogallolcarboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
610-02-6
Herb
HBIN003894
Npass
NPC214620
Tcmsp
MOL012789
Sym Map
SMIT13520
Pub Chem
11874
Tcmbank
TCMBANKIN017951
Etcm Ingredient
2,3,4-Trihydroxybenzoate
Itcmdb Generated
ITX-INGREDIENT-855EC918C125
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
Mol Wt
170.12
Cas Id
610-02-6
Smiles
C1=CC(=C(C(=C1C(=O)O)O)O)O
Mol Log P
0.5016000000000003
Version
v1,v2
In Ch Ikey
BRRSNXCXLSVPFC-UHFFFAOYSA-N
Ob Score
25.9238798525.9238825.924
Suppress
0
Num Hdonors
4
Drug Likeness
0.46
Num Hacceptors
4
Isomeric Smiles
C1=CC(=C(C(=C1C(=O)O)O)O)O
Molecule Weight
170.13
Canonical Smiles
C1=CC(=C(C(=C1C(=O)O)O)O)O
Herb Alias Names
2,3,4-TRIHYDROXYBENZOIC ACID610-02-64-Pyrogallolcarboxylic acidPyrogallolcarboxylic acidPyrogallol-4-carboxylic acidBenzoic acid, 2,3,4-trihydroxy-MFCD000024472,3,4-Trihydroxybenzene carboxylic acidAD1ID2JF5O
Molecular Weight
170.020
Molecular Weight
170.12
Molecular Formula
C7H6O5
Molecular Formula
C7H6O5
Molecular Formula
C7H6O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.460