Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28870
- Core Entity Id
- 35276
- Source Entity Count
- 1
- Preferred Name
- Pac
- Name En
- Pubchem Id
- 10011961
- Smiles Canonical
- C1=CC=C(C=C1)CC(=O)O
- Molecular Formula
- C8H8O2
- Molecular Weight
- 138.1422
- Inchikey
- WLJVXDMOQOGPHL-PPJXEINESA-N
- Inchi
- InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/i8+2
- Isomeric Smiles
- C1=CC=C(C=C1)C[14C](=O)O
- Cas Id
- 103-82-2
- Ob Score
- 72.3536
- Mol Logp
- 1.3137
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pac
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
PAC
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pac
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pac
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pac
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
.omega.-Phenylacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
103-82-2
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenylacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenylethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-09-00-01614 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
51146-16-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
51146-16-8
Role
alias
Source
HERB_v2
Preferred
No
Name
51146-16-8
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-08920
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017618
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015894018
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015894018
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1099647
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetiic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylcarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylformic acid
Role
alias
Source
TCMBank
Preferred
No
Name
C07086
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30745
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-148-6
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2878
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5010
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina fenyloctova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00159477-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_000596
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_002571
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 125718
Role
alias
Source
TCMBank
Preferred
No
Name
NSC139637
Role
alias
Source
TCMBank
Preferred
No
Name
P16621_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
P6061_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
PAA
Role
alias
Source
TCMBank
Preferred
No
Name
PHENYL-ACETIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
PHENYLACETIC ACID, [1-14C]
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHENYLACETIC ACID, [1-14C]
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylacetic acid (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyllacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
STK297835
Role
alias
Source
TCMBank
Preferred
No
Name
W287806_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W287814_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Toluic acid
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Tolylic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.omega.-Phenylacetic acid103-82-22-Phenylacetic acid2-Phenylethanoic acid4-09-00-01614 (Beilstein Handbook Reference)51146-16-8AI3-08920AIDS-017618AKOS015894018Acetic acid, phenyl-BRN 1099647Benzenacetic acidBenzeneacetic acidBenzeneacetiic acidBenzylcarboxylic acidBenzylformic acidC07086CHEBI:30745EINECS 203-148-6FEMA No. 2878HSDB 5010InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10Kyselina fenyloctova [Czech]NCGC00159477-02NCI60_000596NCI60_002571NSC 125718NSC139637P16621_ALDRICHP6061_SIGMAPAAPHENYL-ACETIC ACIDPHENYLACETIC ACID, [1-14C]Phenylacetic acid (natural)Phenylethanoic acidPhenyllacetic acidSTK297835W287806_ALDRICHW287814_ALDRICHalpha-Toluic acidalpha-Tolylic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
103-82-2
Herb
HBIN038545
Tcmsp
MOL004629
Sym Map
SMIT06517
Pub Chem
10011961
Tcmbank
TCMBANKIN017617
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/i8+2
Mol Wt
138.14224199
Cas Id
103-82-2
Smiles
C1=CC=C(C=C1)CC(=O)O
Mol Log P
1.3137
Version
v1,v2
In Ch Ikey
WLJVXDMOQOGPHL-PPJXEINESA-N
Ob Score
72.3535759172.35357672.354
Suppress
0
Num Hdonors
1
Drug Likeness
0.669
Num Hacceptors
1
Isomeric Smiles
C1=CC=C(C=C1)C[14C](=O)O
Molecule Weight
136.16
Canonical Smiles
C1=CC=C(C=C1)CC(=O)O
Herb Alias Names
51146-16-8PHENYLACETIC ACID, [1-14C]AKOS015894018
Molecular Weight
136.15
Molecular Formula
C8H8O2
Molecular Formula
C8H8O2
Num Rotatable Bonds
2