Details of the Drug

General Information of Drug (ID: DM6FVHC)

Drug Name
Nitrobenzoate
Synonyms P-nitrobenzoate; 4-Nitrobenzoate; OTLNPYWUJOZPPA-UHFFFAOYSA-M; SCHEMBL187708; p-nitrophenylformate; 4-nitrobenzoate; 4NBZate; 7227-54-5; BDBM50340073; CHEBI:142863; CHEMBL1762655; DTXSID20403094
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 166.11
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C7H4NO4-
IUPAC Name
4-nitrobenzoate
Canonical SMILES
C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]
InChI
OTLNPYWUJOZPPA-UHFFFAOYSA-M
InChIKey
1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1
Cross-matching ID
PubChem CID
4419940
ChEBI ID
CHEBI:142863
CAS Number
7227-54-5
INTEDE ID
DR2760

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Nitroreductase (NTR) DE0K82S A0A5K1UB29_SALTM Substrate [1], [2]
Oxygen-insensitive NADPH nitroreductase A (nfsA) DED6V8P Q7B4Y3_PSEPU Substrate [3], [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Purification and characterization of wild-type and mutant "classical" nitroreductases of Salmonella typhimurium. L33R mutation greatly diminishes binding of FMN to the nitroreductase of S. typhimurium. J Biol Chem. 1998 Sep 11;273(37):23922-8.
2 Prenatal diagnosis of junctional epidermolysis bullosa Herlitz type. Lancet. 1989 Oct 28;2(8670):1035-6. Letter
3 PnrA, a new nitroreductase-family enzyme in the TNT-degrading strain Pseudomonas putida JLR11. Environ Microbiol. 2005 Aug;7(8):1211-9.
4 A Lethal Case of Pseudomonas putida Bacteremia Due to Soft Tissue Infection. Infect Dis Clin Pract (Baltim Md). 2013 May;21(3):147-213.