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Herb: 12Ingredient: 1Meta-analysis: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12168
- Core Entity Id
- 16693
- Source Entity Count
- 1
- Preferred Name
- Benzoate
- Name En
- Pubchem Id
- 242
- Smiles Canonical
- C1=CC=C(C=C1)C(=O)[O-]
- Molecular Formula
- C7H5O2-
- Molecular Weight
- 121.1150
- Inchikey
- WPYMKLBDIGXBTP-UHFFFAOYSA-M
- Inchi
- InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
- Isomeric Smiles
- C1=CC=C(C=C1)C(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 0.0501
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5260
- Polar Surface Area
- 40.1200
- Molecular Volume
- 90.2000
- Alogp
- -0.0150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
benzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
766-76-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
766-76-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenecarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenecarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneformate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneformate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, ion(1-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, ion(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylcarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylcarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylformate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylformate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tennplas
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tennplas
Role
alias
Source
HERB_v2
Preferred
No
Name
benzoate anion
Role
alias
Source
HERB_v2
Preferred
No
Name
benzoate anion
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
766-76-7BenzenecarboxylateBenzeneformateBenzenemethanoateBenzoic acid, ion(1-)PhenylcarboxylatePhenylformateTennplasbenzoate anion
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017780
Npass
NPC65451
Tcmid
33555
Sym Map
SMIT22553
Pub Chem
242
Tcmbank
TCMBANKIN044677
Etcm Ingredient
benzoate
Itcmdb Generated
ITX-INGREDIENT-78C1176ACC6CITX-INGREDIENT-CED6998BB0AB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.41938
Jx
2.91217
Jy
3.00404
Bic
0.6538
Cic
0.75054
Phi
1.60471
Sic
0.76323
Log D
-0.013
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
-0.015
Chi 0
6.69023
Chi 1
4.30453
Chi 2
3.6421
In Ch I
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
Mol Wt
121.115
Pmi X
18.5773
Energy
13.95
Sc 3 C
2
Sc 3 P
12
Smiles
C1=CC=C(C=C1)C(=O)[O-]
Zagreb
40
37 Flag
37
Chi 3 C
0.5
Chi 3 P
2.59263
Chi V 0
4.70324
Chi V 1
2.56893
Chi V 2
1.65348
C Count
7
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
0.05009999999999992
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
29.095
Chi 3 Ch
0
Dipole X
-0.20022
Dipole Y
0.0904
Dipole Z
0.00014
Iac Mean
1.43156
In Ch Ikey
WPYMKLBDIGXBTP-UHFFFAOYSA-M
Is Chiral
0
Suppress
0
Admet Bbb
-0.706
Chi V 3 C
0.125
Chi V 3 P
1.00949
Es Sum D O
10.2
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
0
Hbd Count
0
Iac Total
20.0418
Jurs Rasa
0.61502
Jurs Rncg
0.40777
Jurs Rncs
18.0883
Jurs Rpcg
0.89282
Jurs Rpcs
8.84127
Jurs Rpsa
0.38497
Jurs Sasa
265.078
Jurs Tasa
163.03
Jurs Tpsa
102.048
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.6925
Shadow Xz
22.0082
Shadow Yz
15.3794
Shadow Nu
2.41485
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/benzoate.mol2
Chi V 3 Ch
0
Dipole Mag
0.21967
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.384
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.97738
Kappa 2 Am
2.41618
Kappa 3 Am
1.36871
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.295
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.331
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.88
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-234.646
Jurs Dpsa 3
69.8877
Jurs Fnsa 1
0.94259
Jurs Fnsa 2
-1.46555
Jurs Fnsa 3
-0.25506
Jurs Fpsa 1
0.0574
Jurs Fpsa 2
0.01388
Jurs Fpsa 3
0.00859
Jurs Pnsa 1
249.862
Jurs Pnsa 2
-388.486
Jurs Pnsa 3
-67.6106
Jurs Ppsa 1
15.2162
Jurs Ppsa 3
2.27709
Jurs Wnsa 1
66.2331
Jurs Wnsa 2
-102.979
Jurs Wnsa 3
-17.9221
Jurs Wpsa 1
4.03347
Jurs Wpsa 3
0.6036
Num Pi Bonds
0
Admet Psa 2 D
34.601
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
-0.015
Admet Ext Ppb
-1.07494
Drug Likeness
0.526
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
5
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.70556
Shadow Xyfrac
0.76111
Shadow Xzfrac
0.78835
Shadow Yzfrac
0.77037
Strain Energy
14.7
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
121.029
Molecular Sasa
282.66
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.21059
Shadow Ylength
5.87156
Shadow Zlength
3.40004
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)C(=O)[O-]
Molecular Savol
251.52
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.28243
Admet Solubility
-0.751
Canonical Smiles
C1=CC=C(C=C1)C(=O)[O-]
Herb Alias Names
766-76-7Phenylformatebenzoate anionBenzoic acid, ion(1-)BenzeneformateTennplasBenzenemethanoatePhenylcarboxylateBenzenecarboxylate
Minimized Energy
-0.75
Molecular Weight
121.030
Molecular Volume
90.2
Molecular Weight
121.11 g/mol
Num Macro Chains
0
Molecular Formula
C7H5O2-
Molecular Formula
C7H6O2
Molecular Formula
C7H5O2-
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
1
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.445
Admet Ext Hepatotoxic
-3.29413
Admet Unknown Alog P98
0
Molecular Surface Area
131.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.279
Admet Ext Ppb Applicability#Md
10.037
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1047
Admet Ext Ppb Applicability#Mdpvalue
0.895727
Molecular Fractional Polar Surface Area
0.304
Admet Ext Hepatotoxic Applicability#Md
8.22856
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.018189
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.815494
Quantitative Estimate Of Drug Likeness（Qed）
0.611