Molecule

2-Chloro-4-nitrophenol

AlkaPlorer ID: AK292323

Synonym: Nitroflugin

IUPAC Name: 2-chloro-4-nitrophenol

Structure

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

InChI: InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H

InChIKey: BOFRXDMCQRTGII-UHFFFAOYSA-N

Reference

Stephanosporin, a “Traceless” Precursor of 2-Chloro-4-nitrophenol in the Gasteromycete Stephanospora caroticolor

PubChem CID: 12074

CAS: 619-08-9

SuperNatural Ⅲ: SN0030934

{

NPAtlas: NPA013732

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Lindtneria trachyspora	Lindtneria	Stephanosporaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Stephanospora caroticolor	Stephanospora	Stephanosporaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 173.55499999999998

TPSA？: 63.370000000000005

MolLogP？: 1.9537999999999995

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Rattus norvegicus	Aryl sulfotransferase	Km	5000.0	nM	10.1021/jm010481c
Rattus norvegicus	Aryl sulfotransferase	Ratio	190.0	None	10.1021/jm010481c
Rattus norvegicus	Aryl sulfotransferase	Vmax	28.0	nM min-1	10.1021/jm010481c

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT012663	C[33S].O=[N+]([O-])c1ccc(O)c(Cl)c1>>Cc1c([N+](=O)[O-])ccc(O)c1Cl	None
AKRT013085	C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@@H](O)[C@H](O)[C@@H]1O>>O=[N+]([O-])c1ccc(O)c(Cl)c1	enzymemap_62444
AKRT014543	C[S@@+](CC[C@H](N)c1nn[nH]n1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=[N+]([O-])c1ccc(O)c(Cl)c1>>Cc1c([N+](=O)[O-])ccc(O)c1Cl	enzymemap_26892
AKRT014544	C[S@@+](CC[C@H](N)c1nn[nH]n1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=[N+]([O-])c1ccc(O)c(Cl)c1>>Cc1c([N+](=O)[O-])ccc(O)c1Cl.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)c2nn[nH]n2)[C@@H](O)[C@H]1O	None
AKRT014738	C[SAH].O=[N+]([O-])c1ccc(O)c(Cl)c1>>Cc1c([N+](=O)[O-])ccc(O)c1Cl	enzymemap_26890
AKRT023924	O=[N+]([O-])c1ccc(O)c(Cl)c1>>O=[N+]([O-])c1ccc(OS(=O)(=O)O)c(Cl)c1	enzymemap_50732
AKRT023952	O=[N+]([O-])c1ccc(OS(=O)(=O)O)c(Cl)c1>>O=[N+]([O-])c1ccc(O)c(Cl)c1	enzymemap_57848
AKRT023984	O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1>>O=[N+]([O-])c1ccc(O)c(Cl)c1	enzymemap_60882
AKRT023992	O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(Cl)c1>>O=[N+]([O-])c1ccc(O)c(Cl)c1	enzymemap_60076
AKRT023993	O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(Cl)c1>>O=[N+]([O-])c1ccc(O)c(Cl)c1.OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	None
AKRT023997	O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(Cl)c1>>O=[N+]([O-])c1ccc(O)c(Cl)c1	enzymemap_59664
AKRT024000	O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(Cl)c1>>O=[N+]([O-])c1ccc(O)c(Cl)c1	enzymemap_59665
AKRT024005	O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(Cl)c1>>O=[N+]([O-])c1ccc(O)c(Cl)c1	enzymemap_60058
AKRT024006	O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(Cl)c1>>O=[N+]([O-])c1ccc(O)c(Cl)c1.OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O	None
AKRT024056	O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(Cl)c1>>O=[N+]([O-])c1ccc(O)c(Cl)c1	enzymemap_58417
AKRT024061	O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(Cl)c1>>O=[N+]([O-])c1ccc(O)c(Cl)c1	enzymemap_58467