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name Structure Reference Source Properties Activities Metabolism

2-Nitro-1,4-benzenediol

AlkaPlorer ID: AK307827

Synonym: Nitrohydroquinone, 2-Nitroquinol

IUPAC Name: 2-nitrobenzene-1,4-diol

Structure

SMILES: O=[N+]([O-])C1=CC(O)=CC=C1O

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InChI: InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H

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InChIKey: VIIYYMZOGKODQG-UHFFFAOYSA-N

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Reference

PubChem CID: 4313918

CAS: 16090-33-8

SuperNatural Ⅲ: SN0391101

Source

Species Genus Family Order Class Phylum Kingdom Domain
Ecballium elaterium Ecballium Cucurbitaceae Cucurbitales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 155.10899999999998

TPSA？: 83.60000000000001

MolLogP？: 1.006

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Xanthine dehydrogenase Inhibition 12.0 % 10.1016/0960-894X(96)00048-0
None Unchecked IC50 85000.0 nM 10.1016/0960-894X(96)00048-0
None Unchecked IC50 1000000.0 nM 10.1016/0960-894X(96)00048-0

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT023920 O=[N+]([O-])c1cc(O)ccc1OS(=O)(=O)O>>O=[N+]([O-])c1cc(O)ccc1O enzymemap_57854
AKRT023921 O=[N+]([O-])c1cc(OS(=O)(=O)O)ccc1O>>O=[N+]([O-])c1cc(O)ccc1O enzymemap_57855
AKRT024096 O=[N+]([O-])c1cccc(O)c1>>O=[N+]([O-])c1cc(O)ccc1O enzymemap_11779