Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 8Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3764
- Core Entity Id
- 7370
- Source Entity Count
- 1
- Preferred Name
- 3-acetyl-4-hydroxybenzoic acid
- Name En
- Pubchem Id
- 9179245
- Smiles Canonical
- CC(=O)C1=C(C=CC(=C1)C(=O)O)O
- Molecular Formula
- C9H8O4
- Molecular Weight
- 180.1590
- Inchikey
- FPBXWXGOFQSROI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H8O4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3,(H,12,13)
- Isomeric Smiles
- CC(=O)C1=C(C=CC(=C1)C(=O)O)O
- Cas Id
- Ob Score
- 37.5829
- Mol Logp
- 1.2930
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Acetyl-4-Hydroxybenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-acetyl-4-hydroxybenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-acetyl-4-hydroxybenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-acetyl-4-hydroxybenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16357-40-7
Role
alias
Source
HERB_v2
Preferred
No
Name
16357-40-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-acetyl-4-hydroxy-benzoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-acetyl-4-hydroxy-benzoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-3-acetylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3-acetylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3-acetyl-4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3-acetyl-4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00429373
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00429373
Role
alias
Source
itcmdb_public
Preferred
No
Name
FPBXWXGOFQSROI-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
FPBXWXGOFQSROI-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00532680
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00532680
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1162134
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1162134
Role
alias
Source
HERB_v2
Preferred
No
Name
3-acetyl-4-hydroxybenzoic acid;Acetyl-4-hydroxy-benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-acetyl-4-hydroxy-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-ethanoyl-4-hydroxy-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16357-40-73-acetyl-4-hydroxy-benzoic Acid4-hydroxy-3-acetylbenzoic acidBenzoic acid, 3-acetyl-4-hydroxy-DTXSID00429373FPBXWXGOFQSROI-UHFFFAOYSA-NMFCD00532680SCHEMBL11621343-acetyl-4-hydroxybenzoic acid;Acetyl-4-hydroxy-benzoic acid3-ethanoyl-4-hydroxy-benzoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007867HBIN014442
Npass
NPC255568
Tcmid
33729
Tcmsp
MOL007378
Sym Map
SMIT08826
Pub Chem
9179245
Tcmbank
TCMBANKIN058927
Etcm Ingredient
3-acetyl-4-hydroxybenzoic acid
Itcmdb Generated
ITX-INGREDIENT-B184BDCC5ECB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H8O4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3,(H,12,13)
Mol Wt
180.159
Smiles
CC(=O)C1=C(C=CC(=C1)C(=O)O)O
Mol Log P
1.293
Version
v1,v2
In Ch Ikey
FPBXWXGOFQSROI-UHFFFAOYSA-N
Ob Score
37.5828750437.583
Suppress
0
Num Hdonors
2
Drug Likeness
0.672
Num Hacceptors
3
Isomeric Smiles
CC(=O)C1=C(C=CC(=C1)C(=O)O)O
Molecule Weight
180.17
Canonical Smiles
CC(=O)C1=C(C=CC(=C1)C(=O)O)O
Herb Alias Names
16357-40-73-acetyl-4-hydroxy-benzoic AcidBenzoic acid, 3-acetyl-4-hydroxy-MFCD005326803-acetyl-4-hydroxybenzoicacid4-hydroxy-3-acetylbenzoic acidSCHEMBL1162134DTXSID00429373FPBXWXGOFQSROI-UHFFFAOYSA-N
Molecular Weight
180.040
Molecular Weight
180.16 g/mol
Molecular Formula
C9H8O4
Molecular Formula
C9H8O4
Molecular Formula
C9H8O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.672