EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H96YO9BX21
EPA CompTox	DTXSID80868983

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H96YO9BX21

EPA CompTox

DTXSID80868983


InChI Key	ANFHKXSOSRDDRQ-UHFFFAOYSA-N
Smiles	CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N3CCCO3
InChI	InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3

InChI Key

ANFHKXSOSRDDRQ-UHFFFAOYSA-N

Smiles

CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N3CCCO3

InChI

InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3

Property Name	Value
Molecular Formula	C17H16Cl2N2O4
Molecular Weight	382.05
AlogP	4.11
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	60.89
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C17H16Cl2N2O4

Molecular Weight

382.05

AlogP

4.11

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

60.89

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	87757-18-4
NORMAN SUSDAT
FDA SRS	H96YO9BX21

Resources

Reference

CAS NUMBER

87757-18-4

NORMAN SUSDAT

FDA SRS

H96YO9BX21

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

ISOXAPYRIFOP

Structure

Physicochemical Descriptors

Cross References