Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13442
- Core Entity Id
- 18110
- Source Entity Count
- 1
- Preferred Name
- Calvatic acid
- Name En
- Pubchem Id
- 99679
- Smiles Canonical
- C1=CC(=CC=C1C(=O)O)[N+](=NC#N)[O-]
- Molecular Formula
- C8H5N3O3
- Molecular Weight
- 191.1460
- Inchikey
- LDRFVNKBORCKQS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H5N3O3/c9-5-10-11(14)7-3-1-6(2-4-7)8(12)13/h1-4H,(H,12,13)
- Isomeric Smiles
- C1=CC(=CC=C1C(=O)O)[N+](=NC#N)[O-]
- Cas Id
- 54723-08-9
- Ob Score
- 32.0627
- Mol Logp
- 1.4599
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calvatic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Calvatic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calvatic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calvatic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
calvatic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
calvatic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4-carboxyphenyl)-cyanoimino-oxidoazanium
Role
alias
Source
HERB_v2
Preferred
No
Name
(4-carboxyphenyl)-cyanoimino-oxidoazanium
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-carboxy-N-(cyanoimino)benzen-1-imine oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-carboxy-N-(cyanoimino)benzen-1-imine oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
54723-08-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
54723-08-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-(cyano-NNO-azoxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 4-(cyano-NNO-azoxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:220412
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:220412
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL131824
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL131824
Role
alias
Source
itcmdb_public
Preferred
No
Name
LDRFVNKBORCKQS-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LDRFVNKBORCKQS-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC264713
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC264713
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Carboxyphenylazoxycyanide
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Carboxyphenylazoxycyanide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4-carboxyphenyl)-cyanoimino-oxidoazanium4-carboxy-N-(cyanoimino)benzen-1-imine oxide54723-08-9Benzoic acid, 4-(cyano-NNO-azoxy)-CHEBI:220412CHEMBL131824LDRFVNKBORCKQS-UHFFFAOYSA-NNSC264713p-Carboxyphenylazoxycyanide
Cross References
Trusted external identifiers retained for this final record.
Cas
54723-08-9
Herb
HBIN019421
Tcmsp
MOL013050
Sym Map
SMIT13753
Pub Chem
99679
Tcmbank
TCMBANKIN035992
Etcm Ingredient
calvatic acid
Itcmdb Generated
ITX-INGREDIENT-556D83F33160
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H5N3O3/c9-5-10-11(14)7-3-1-6(2-4-7)8(12)13/h1-4H,(H,12,13)
Mol Wt
191.146
Cas Id
54723-08-9
Smiles
C1=CC(=CC=C1C(=O)O)[N+](=NC#N)[O-]
Mol Log P
1.45988
Version
v1,v2
In Ch Ikey
LDRFVNKBORCKQS-UHFFFAOYSA-N
Ob Score
32.06269332.0626932532.063
Suppress
0
Num Hdonors
1
Drug Likeness
0.331
Num Hacceptors
4
Isomeric Smiles
C1=CC(=CC=C1C(=O)O)[N+](=NC#N)[O-]
Molecule Weight
191.16
Canonical Smiles
C1=CC(=CC=C1C(=O)O)[N+](=NC#N)[O-]
Herb Alias Names
54723-08-9(4-carboxyphenyl)-cyanoimino-oxidoazaniumBenzoic acid, 4-(cyano-NNO-azoxy)-4-carboxy-N-(cyanoimino)benzen-1-imine oxidep-CarboxyphenylazoxycyanideCHEMBL131824CHEBI:220412LDRFVNKBORCKQS-UHFFFAOYSA-NNSC264713
Molecular Weight
191.030
Molecular Weight
191.14
Molecular Formula
C8H5N3O3
Molecular Formula
C8H5N3O3
Molecular Formula
C8H5N3O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.331