EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	325Z654B54
EPA CompTox	DTXSID50235209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

325Z654B54

EPA CompTox

DTXSID50235209


InChI Key	REVBFPFZYQRHLX-UHFFFAOYSA-N
Smiles	COc1c(Nc2ncccc2)cc(Cl)c(c1)[N+](=O)[O-]
InChI	InChI=1S/C12H10ClN3O3/c1-19-11-7-10(16(17)18)8(13)6-9(11)15-12-4-2-3-5-14-12/h2-7H,1H3,(H,14,15)

InChI Key

REVBFPFZYQRHLX-UHFFFAOYSA-N

Smiles

COc1c(Nc2ncccc2)cc(Cl)c(c1)[N+](=O)[O-]

InChI

InChI=1S/C12H10ClN3O3/c1-19-11-7-10(16(17)18)8(13)6-9(11)15-12-4-2-3-5-14-12/h2-7H,1H3,(H,14,15)

Property Name	Value
Molecular Formula	C12H10Cl1N3O3
Molecular Weight	279.04
AlogP	3.4
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	77.29
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H10Cl1N3O3

Molecular Weight

279.04

AlogP

3.4

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

77.29

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85896-08-8
NORMAN SUSDAT
FDA SRS	325Z654B54
PubChem	3021030
ChemSpider	2287760.0

Resources

Reference

CAS NUMBER

85896-08-8

NORMAN SUSDAT

FDA SRS

325Z654B54

PubChem

3021030

ChemSpider

2287760.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-(5-CHLORO-2-METHOXY-4-NITROPHENYL)PYRIDIN-2-AMINE

Structure

Physicochemical Descriptors

Cross References