EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GMQ99QP4XQ
EPA CompTox	DTXSID5063233

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GMQ99QP4XQ

EPA CompTox

DTXSID5063233


InChI Key	WQXUUMUOERZZAE-UHFFFAOYSA-N
Smiles	Cc1c(C(=O)O)c(no1)c1c(Cl)cccc1Cl
InChI	InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)

InChI Key

WQXUUMUOERZZAE-UHFFFAOYSA-N

Smiles

Cc1c(C(=O)O)c(no1)c1c(Cl)cccc1Cl

InChI

InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C11H7Cl2N1O3
Molecular Weight	270.98
AlogP	3.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.33
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H7Cl2N1O3

Molecular Weight

270.98

AlogP

3.66

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.33

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	3919-76-4
NORMAN SUSDAT
FDA SRS	GMQ99QP4XQ
PubChem	77521
ChemSpider	69928.0

Resources

Reference

CAS NUMBER

3919-76-4

NORMAN SUSDAT

FDA SRS

GMQ99QP4XQ

PubChem

77521

ChemSpider

69928.0

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-ISOXAZOLECARBOXYLIC ACID, 3-(2,6-DICHLOROPHENYL)-5-METHYL-

Structure

Physicochemical Descriptors

Cross References