Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5770
- Core Entity Id
- 9602
- Source Entity Count
- 1
- Preferred Name
- 4-acetylbenzoic acid
- Name En
- Pubchem Id
- 11470
- Smiles Canonical
- CC(=O)C1=CC=C(C=C1)C(=O)O
- Molecular Formula
- C9H8O3
- Molecular Weight
- 164.1600
- Inchikey
- QBHDSQZASIBAAI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
- Isomeric Smiles
- CC(=O)C1=CC=C(C=C1)C(=O)O
- Cas Id
- 586-89-0
- Ob Score
- 28.6576
- Mol Logp
- 1.5874
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Acetylbenzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-ACETYLBENZOIC ACID
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-ACETYLBENZOIC ACID
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Acetylbenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-acetylbenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-acetylbenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
00932_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
177458_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-Acetyl-benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetylbenzoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-ethanoylbenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
586-89-0
Role
alias
Source
HERB_v2
Preferred
No
Name
586-89-0
Role
alias
Source
TCMBank
Preferred
No
Name
586-89-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-169338
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-acetyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-acetyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-acetyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30207323
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30207323
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-588-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-588-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-588-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
FR-2386
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002561
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002561
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 16644
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 16644
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC16644
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406650
Role
alias
Source
TCMBank
Preferred
No
Name
p-acetylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-acetylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
00932_FLUKA177458_ALDRICH4-Acetyl-benzoic acid4-Acetylbenzoicacid4-ethanoylbenzoic acid586-89-0AIDS-169338Acetophenone-4-carboxylic acidBenzoic acid, 4-acetyl-DTXSID30207323EINECS 209-588-5FR-2386MFCD00002561NSC 16644NSC16644ST5406650p-acetylbenzoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
586-89-0
Herb
HBIN010168
Npass
NPC25458
Tcmsp
MOL005824
Sym Map
SMIT07528
Pub Chem
11470
Tcmbank
TCMBANKIN027580
Etcm Ingredient
4-ACETYLBENZOIC ACID
Itcmdb Generated
ITX-INGREDIENT-A116C7467503
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
Mol Wt
164.16
Cas Id
586-89-0
Smiles
CC(=O)C1=CC=C(C=C1)C(=O)O
Mol Log P
1.5874
Version
v1,v2
In Ch Ikey
QBHDSQZASIBAAI-UHFFFAOYSA-N
Ob Score
28.65761228.6576121128.658
Suppress
0
Num Hdonors
1
Drug Likeness
0.675
Num Hacceptors
2
Isomeric Smiles
CC(=O)C1=CC=C(C=C1)C(=O)O
Molecule Weight
164.17
Canonical Smiles
CC(=O)C1=CC=C(C=C1)C(=O)O
Herb Alias Names
586-89-0Benzoic acid, 4-acetyl-p-acetylbenzoic acid4-Acetyl-benzoic acidMFCD00002561EINECS 209-588-5DTXSID30207323NSC 166444-Acetylbenzoicacid
Molecular Weight
164.050
Molecular Weight
164.16
Molecular Formula
C9H8O3
Molecular Formula
C9H8O3
Molecular Formula
C9H8O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.675