Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 11Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2269
- Core Entity Id
- 5710
- Source Entity Count
- 1
- Preferred Name
- 2-nitrobenzoic acid
- Name En
- Pubchem Id
- 11087
- Smiles Canonical
- C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]
- Molecular Formula
- C7H5NO4
- Molecular Weight
- 167.1200
- Inchikey
- SLAMLWHELXOEJZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
- Isomeric Smiles
- C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]
- Cas Id
- 552-16-9
- Ob Score
- 49.1020
- Mol Logp
- 1.2930
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Nitrobenzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Nitrobenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Nitrobenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-nitrobenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-nitrobenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-nitro-benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-nitrobenzoicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
552-16-9
Role
alias
Source
HERB_v2
Preferred
No
Name
552-16-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2-nitro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-nitro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, o-nitro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, o-nitro-
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 2334
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 2334
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Carboxynitrobenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Carboxynitrobenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Nitrobenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Nitrobenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ortho-nitrobenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ortho-nitrobenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-nitro-benzoic acid2-nitrobenzoicacid552-16-9Benzoic acid, 2-nitro-Benzoic acid, o-nitro-CCRIS 2334o-Carboxynitrobenzeneo-Nitrobenzoic acidortho-nitrobenzoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
552-16-9
Herb
HBIN006121
Tcmsp
MOL011088
Sym Map
SMIT12038
Pub Chem
11087
Tcmbank
TCMBANKIN027535
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
Mol Wt
167.1199999999999
Cas Id
552-16-9
Smiles
C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]
Mol Log P
1.293
Version
v1,v2
In Ch Ikey
SLAMLWHELXOEJZ-UHFFFAOYSA-N
Ob Score
49.10249.10209249.10209249
Suppress
0
Num Hdonors
1
Drug Likeness
0.531
Num Hacceptors
3
Isomeric Smiles
C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]
Molecule Weight
167.13
Canonical Smiles
C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]
Herb Alias Names
552-16-9o-Nitrobenzoic acidBenzoic acid, 2-nitro-2-nitrobenzoicacido-CarboxynitrobenzeneBenzoic acid, o-nitro-2-nitro-benzoic acidortho-nitrobenzoic acidCCRIS 2334
Molecular Weight
167.12
Molecular Formula
C7H5NO4
Molecular Formula
C7H5NO4
Num Rotatable Bonds
2