EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7RC6H1MPX6
EPA CompTox	DTXSID1038666

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7RC6H1MPX6

EPA CompTox

DTXSID1038666


InChI Key	OTMOUPHCTWPNSL-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl
InChI	InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

InChI Key

OTMOUPHCTWPNSL-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

InChI

InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C9H11Cl3NO4P
Molecular Weight	332.95
AlogP	4.6
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	57.65
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H11Cl3NO4P

Molecular Weight

332.95

AlogP

4.6

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

57.65

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	5598-15-2
NORMAN SUSDAT
FDA SRS	7RC6H1MPX6
PubChem	21804
ChemSpider	20494.0

Resources

Reference

CAS NUMBER

5598-15-2

NORMAN SUSDAT

FDA SRS

7RC6H1MPX6

PubChem

21804

ChemSpider

20494.0

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

CHLORPYRIFOS OXON

Structure

Physicochemical Descriptors

Cross References