Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9405
- Core Entity Id
- 13620
- Source Entity Count
- 1
- Preferred Name
- Acetate
- Name En
- Pubchem Id
- 175
- Smiles Canonical
- CC(=O)[O-]
- Molecular Formula
- C2H3O2-
- Molecular Weight
- 59.0440
- Inchikey
- QTBSBXVTEAMEQO-UHFFFAOYSA-M
- Inchi
- InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
- Isomeric Smiles
- CC(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- -1.2438
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3500
- Polar Surface Area
- 40.1200
- Molecular Volume
- 46.6400
- Alogp
- -1.6790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
71-50-1
Role
alias
Source
HERB_v2
Preferred
No
Name
71-50-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetate Ion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetate Ion
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetate anion
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetate anion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetate ion (1-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetate ion (1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetate ions
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetate ions
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, ion(1-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, ion(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetoxy ion
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetoxy ion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azetat
Role
alias
Source
HERB_v2
Preferred
No
Name
Azetat
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL468087
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL468087
Role
alias
Source
SymMap_v2
Preferred
No
Name
[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] 2-(benzyloxycarbonylamino)acetate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] 2-(benzyloxycarbonylamino)acetate
Role
alias
Source
TCMBank
Preferred
No
Name
ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
71-50-1Acetate IonAcetate anionAcetate ion (1-)Acetate ionsAcetic acid, ion(1-)Acetoxy ionAzetatCHEMBL468087[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] 2-(benzyloxycarbonylamino)acetateethanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014391
Npass
NPC68874
Tcmid
24257
Sym Map
SMIT18565
Tcm Id
7235
Pub Chem
175
Tcmbank
TCMBANKIN042668
Etcm Ingredient
acetate
Itcmdb Generated
ITX-INGREDIENT-0F93C5B178E7
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.57006
Jy
2.87901
Bic
0.75
Cic
0.5
Phi
0.91678
Sic
0.75
Log D
-1.651
Sc 0
4
Sc 1
3
Sc 2
3
Type
Other ingredients,Metabolic ingredients
Alog P
-1.679
Chi 0
3.57735
Chi 1
1.73205
Chi 2
1.73205
In Ch I
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
Mol Wt
59.044
Pmi X
6.72575
Energy
1.2
Sc 3 C
1
Sc 3 P
0
Smiles
CC(=O)[O-]
Zagreb
12
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
0
Chi V 0
2.31649
Chi V 1
0.90824
Chi V 2
0.49158
C Count
2
Kappa 1
4
Kappa 2
1.33333
Kappa 3
0
Mol Log P
-1.2438
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
8.923
Chi 3 Ch
0
Dipole X
-0.96257
Dipole Y
-0.43515
Dipole Z
7e-05
Iac Mean
1.55665
In Ch Ikey
QTBSBXVTEAMEQO-UHFFFAOYSA-M
Is Chiral
0
Suppress
0
Chi V 3 C
0.08333
Chi V 3 P
0
Es Sum D O
8.999
Es Sum T N
0
E Adj Equ
8.26466
E Adj Mag
15.5098
Hba Count
0
Hbd Count
0
Iac Total
10.8966
Jurs Rasa
0.43326
Jurs Rncg
0.5
Jurs Rncs
25.5008
Jurs Rpcg
0.98699
Jurs Rpcs
10.4889
Jurs Rpsa
0.56673
Jurs Sasa
184.52
Jurs Tasa
79.9452
Jurs Tpsa
104.575
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
18.7699
Shadow Xz
14.5415
Shadow Yz
12.585
Shadow Nu
1.67504
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/acetate.mol2
Chi V 3 Ch
0
Dipole Mag
1.05635
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
7.416
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
3.63
Kappa 2 Am
1.01022
Kappa 3 Am
0
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.834
Es Sum S Ch3
1.083
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-24.6295
Jurs Dpsa 3
69.0413
Jurs Fnsa 1
0.56673
Jurs Fnsa 2
-0.72548
Jurs Fnsa 3
-0.36274
Jurs Fpsa 1
0.43326
Jurs Fpsa 2
0.08021
Jurs Fpsa 3
0.01142
Jurs Pnsa 1
104.575
Jurs Pnsa 2
-133.865
Jurs Pnsa 3
-66.9323
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
2.10894
Jurs Wnsa 1
19.2961
Jurs Wnsa 2
-24.7007
Jurs Wnsa 3
-12.3504
Jurs Wpsa 1
14.7515
Jurs Wpsa 3
0.38914
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
-1.679
Admet Ext Ppb
-4.77608
Drug Likeness
0.35
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
1
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
3
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.16871
Shadow Xyfrac
0.63925
Shadow Xzfrac
0.75095
Shadow Yzfrac
0.71794
Strain Energy
1.2
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
59.0133
Molecular Sasa
203.537
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.69521
Shadow Ylength
5.15556
Shadow Zlength
3.40004
Admet Bbb Level
4
Isomeric Smiles
CC(=O)[O-]
Molecular Savol
179.266
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.90845
Admet Solubility
1.292
Canonical Smiles
CC(=O)[O-]
Herb Alias Names
Acetate IonAcetic acid, ion(1-)71-50-1Acetate ionsethanoateAcetate anionAcetoxy ionAcetate ion (1-)Azetat
Minimized Energy
0
Molecular Weight
59.010
Molecular Volume
46.64
Molecular Weight
59.04 g/mol
Num Macro Chains
0
Molecular Formula
C2H3O2-
Molecular Formula
CH3COO(?)
Molecular Formula
C2H3O2-
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
1
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.122
Admet Ext Hepatotoxic
-3.48566
Admet Unknown Alog P98
0
Molecular Surface Area
80.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.388
Admet Ext Ppb Applicability#Md
9.13914
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2104
Admet Ext Ppb Applicability#Mdpvalue
0.994124
Molecular Fractional Polar Surface Area
0.5
Admet Ext Hepatotoxic Applicability#Md
7.33718
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01486
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.983395
Quantitative Estimate Of Drug Likeness（Qed）
0.430