EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B13U77ZL3A
EPA CompTox	DTXSID7052319

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B13U77ZL3A

EPA CompTox

DTXSID7052319


InChI Key	FOHHWGVAOVDVLP-UHFFFAOYSA-N
Smiles	Nc1ccc(Cl)c(c1)N(=O)=O
InChI	InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2

InChI Key

FOHHWGVAOVDVLP-UHFFFAOYSA-N

Smiles

Nc1ccc(Cl)c(c1)N(=O)=O

InChI

InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2

Property Name	Value
Molecular Formula	C6H5Cl1N2O2
Molecular Weight	172.0
AlogP	1.83
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	69.16
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H5Cl1N2O2

Molecular Weight

172.0

AlogP

1.83

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

69.16

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	635-22-3
NORMAN SUSDAT
FDA SRS	B13U77ZL3A
PubChem	12477
ChemSpider	11967.0

Resources

Reference

CAS NUMBER

635-22-3

NORMAN SUSDAT

FDA SRS

B13U77ZL3A

PubChem

12477

ChemSpider

11967.0

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

4-CHLORO-3-NITROANILINE

Structure

Physicochemical Descriptors

Cross References