Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6045
- Core Entity Id
- 9903
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxy-3-nitrobenzoate
- Name En
- Pubchem Id
- 12033
- Smiles Canonical
- C1=CC(=C(C=C1C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F)[N+](=O)[O-])O
- Molecular Formula
- C7H5NO5
- Molecular Weight
- 183.1190
- Inchikey
- QRYSWXFQLFLJTC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)
- Isomeric Smiles
- C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])O
- Cas Id
- Ob Score
- Mol Logp
- 0.9986
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxy-3-Nitrobenzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxy-3-Nitrobenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxy-3-nitrobenzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxy-3-nitrobenzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy-3-nitrobenzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-Nitro-4-hydrobenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Nitro-4-hydrobenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Nitro-4-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Nitro-4-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-HYDROXY-3-NITROBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-3-nitro-benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
616-82-0
Role
alias
Source
HERB_v2
Preferred
No
Name
616-82-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
8SL84Q8B6C
Role
alias
Source
itcmdb_public
Preferred
No
Name
8SL84Q8B6C
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-hydroxy-3-nitro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-hydroxy-3-nitro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 210-494-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 210-494-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00007119
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00007119
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 78436
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 78436
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Nitro-4-hydrobenzoic acid3-Nitro-4-hydroxybenzoic acid4-HYDROXY-3-NITROBENZOIC ACID4-hydroxy-3-nitro-benzoic acid616-82-08SL84Q8B6CBenzoic acid, 4-hydroxy-3-nitro-EINECS 210-494-1MFCD00007119NSC 78436
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010485
Tcmid
36547
Sym Map
SMIT21509
Pub Chem
12033
Tcmbank
TCMBANKIN026177
Itcmdb Generated
ITX-INGREDIENT-FA4317449EC7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)
Mol Wt
183.119
Smiles
C1=CC(=C(C=C1C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F)[N+](=O)[O-])O
Mol Log P
0.9985999999999999
Version
v2
In Ch Ikey
QRYSWXFQLFLJTC-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.526
Num Hacceptors
4
Isomeric Smiles
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])O
Canonical Smiles
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])O
Herb Alias Names
4-HYDROXY-3-NITROBENZOIC ACID616-82-0Benzoic acid, 4-hydroxy-3-nitro-3-Nitro-4-hydroxybenzoic acid3-Nitro-4-hydrobenzoic acid8SL84Q8B6C4-hydroxy-3-nitro-benzoic acidEINECS 210-494-1MFCD00007119NSC 78436
Molecular Formula
C13H4F5NO5
Molecular Formula
C7H5NO5
Num Rotatable Bonds
2