EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GBC9H9RW4T
EPA CompTox	DTXSID00179563

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GBC9H9RW4T

EPA CompTox

DTXSID00179563


InChI Key	YIYBPEDZAUFQLO-UHFFFAOYSA-N
Smiles	Nc1c(Cl)cc(cc1)C(=O)O
InChI	InChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)

InChI Key

YIYBPEDZAUFQLO-UHFFFAOYSA-N

Smiles

Nc1c(Cl)cc(cc1)C(=O)O

InChI

InChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)

Property Name	Value
Molecular Formula	C7H6Cl1N1O2
Molecular Weight	171.01
AlogP	1.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	63.32
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O2

Molecular Weight

171.01

AlogP

1.62

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

63.32

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2486-71-7
NORMAN SUSDAT
FDA SRS	GBC9H9RW4T
PubChem	17211
ChemSpider	16239.0

Resources

Reference

CAS NUMBER

2486-71-7

NORMAN SUSDAT

FDA SRS

GBC9H9RW4T

PubChem

17211

ChemSpider

16239.0

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-AMINO-3-CHLOROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References