EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FS6C1PT8FV
EPA CompTox	DTXSID3058167

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FS6C1PT8FV

EPA CompTox

DTXSID3058167


InChI Key	FKERUJTUOYLBKB-UHFFFAOYSA-N
Smiles	CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)C
InChI	InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

InChI Key

FKERUJTUOYLBKB-UHFFFAOYSA-N

Smiles

CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)C

InChI

InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

Property Name	Value
Molecular Formula	C20H16Cl2N2O3
Molecular Weight	402.05
AlogP	4.53
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	61.19
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H16Cl2N2O3

Molecular Weight

402.05

AlogP

4.53

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

61.19

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	71561-11-0
NORMAN SUSDAT
FDA SRS	FS6C1PT8FV
PubChem	92383
ChemSpider	83405.0

Resources

Reference

CAS NUMBER

71561-11-0

NORMAN SUSDAT

FDA SRS

FS6C1PT8FV

PubChem

92383

ChemSpider

83405.0

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...

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

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References