Details of the Drug

General Information of Drug (ID: DMVJUOZ)

Drug Name
P-nitrobenzoic acid
Synonyms
Benzoic acid, 4-nitro-; Benzoic acid, p-nitro-; Kyselina p-nitrobenzoova; Kyselina p-nitrobenzoova [Czech]; Nitrodracylic acid; OTLNPYWUJOZPPA-UHFFFAOYSA-N; p-Nitrobenzenecarboxylic acid; p-Nitrobenzoic acid; p-Nitrodracylic acid; p-nitro benzoic acid; p-nitrobenzoicacid; para-nitrobenzoic acid; 1-Carboxy-4-nitrobenzene; 4-NITROBENZOIC ACID; 4-Nitro-benzoic acid; 4-Nitrodracylic acid; 62-23-7; AI3-00149; CCRIS 1185; CHEBI:262350; CHEMBL101263; EINECS 200-526-2; G83NWR61OW; HSDB 2140; MFCD00007352; NSC 7707; UNII-G83NWR61OW
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 167.12
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C7H5NO4
IUPAC Name
4-nitrobenzoic acid
Canonical SMILES
C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
InChI
OTLNPYWUJOZPPA-UHFFFAOYSA-N
InChIKey
1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
Cross-matching ID
PubChem CID
6108
ChEBI ID
CHEBI:262350
CAS Number
62-23-7
INTEDE ID
DR2208

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Nitroreductase (NTR) DEP7ECA B1R7B9_CLOPF Substrate [1]
Nitroreductase (NTR) DEAVXGM A0A412R9E4_9FIRM Substrate [1]
Nitroreductase (NTR) DE7XBKW A0A174SJF2_9CLOT Substrate [1]
Nitroreductase (NTR) DEH3ABM A0A351QTB1_CLOSP Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Isolation of nitrofurantoin-resistant mutants of nitroreductase-producing Clostridium sp. strains from the human intestinal tract. Antimicrob Agents Chemother. 1998 May;42(5):1121-6.