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
- 36784
- Core Entity Id
- 44083
- Source Entity Count
- 1
- Preferred Name
- Wln: qvr d1
- Name En
- Pubchem Id
- 7470
- Smiles Canonical
- CC1=CC=C(C=C1)C(=O)O
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.1500
- Inchikey
- LPNBBFKOUUSUDB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
- Isomeric Smiles
- CC1=CC=C(C=C1)C(=O)O
- Cas Id
- 67874-52-6
- Ob Score
- 39.5585
- Mol Logp
- 1.6932
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
WLN: QVR D1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
WLN: QVR D1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wln: Qvr D1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: qvr d1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: qvr d1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-Methylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Toluic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Toluic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-94-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-94-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Crithminic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crithminic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
P-TOLUIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-TOLUIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Carboxytoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Carboxytoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Toluylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Toluylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-Toluic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
para-Toluic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Methylbenzoic acid4-Toluic acid99-94-5Benzoic acid, 4-methyl-Crithminic acidP-TOLUIC ACIDp-Carboxytoluenep-Methylbenzoic acidp-Toluylic acidpara-Toluic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
67874-52-6
Herb
HBIN040340HBIN048355
Npass
NPC253423
Tcmid
38536
Tcmsp
MOL009438
Sym Map
SMIT10567
Pub Chem
7470
Tcmbank
TCMBANKIN059903
Etcm Ingredient
WLN: QVR D1
Itcmdb Generated
ITX-INGREDIENT-D20849D0E017
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
Mol Wt
136.15
Cas Id
67874-52-6
Smiles
CC1=CC=C(C=C1)C(=O)O
Mol Log P
1.69322
Version
v1,v2
In Ch Ikey
LPNBBFKOUUSUDB-UHFFFAOYSA-N
Ob Score
39.5585168139.55851739.559
Suppress
0
Num Hdonors
1
Drug Likeness
0.637
Num Hacceptors
1
Isomeric Smiles
CC1=CC=C(C=C1)C(=O)O
Molecule Weight
136.16
Canonical Smiles
CC1=CC=C(C=C1)C(=O)O
Herb Alias Names
4-Methylbenzoic acidP-TOLUIC ACID99-94-54-Toluic acidp-Methylbenzoic acidBenzoic acid, 4-methyl-Crithminic acidp-Toluylic acidp-Carboxytoluenepara-Toluic acid
Molecular Weight
136.050
Molecular Weight
136.15 g/mol
Molecular Formula
C8H8O2
Molecular Formula
C8H8O2
Molecular Formula
C8H8O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.637