EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JE5ASN4WNE
EPA CompTox	DTXSID80162675

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JE5ASN4WNE

EPA CompTox

DTXSID80162675


InChI Key	YSTCMHHKDOVZDA-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc[n+]([O-])c(Cl)c1
InChI	InChI=1S/C5H3ClN2O3/c6-5-3-4(8(10)11)1-2-7(5)9/h1-3H

InChI Key

YSTCMHHKDOVZDA-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc[n+]([O-])c(Cl)c1

InChI

InChI=1S/C5H3ClN2O3/c6-5-3-4(8(10)11)1-2-7(5)9/h1-3H

Property Name	Value
Molecular Formula	C5H3Cl1N2O3
Molecular Weight	173.98
AlogP	0.88
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	70.08
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H3Cl1N2O3

Molecular Weight

173.98

AlogP

0.88

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

70.08

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	14432-16-7
NORMAN SUSDAT
FDA SRS	JE5ASN4WNE
PubChem	84433
ChemSpider	76164.0

Resources

Reference

CAS NUMBER

14432-16-7

NORMAN SUSDAT

FDA SRS

JE5ASN4WNE

PubChem

84433

ChemSpider

76164.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-CHLORO-4-NITROPYRIDINE 1-OXIDE

Structure

Physicochemical Descriptors

Cross References