EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0HV6QW8F6X
EPA CompTox	DTXSID70192486

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0HV6QW8F6X

EPA CompTox

DTXSID70192486


InChI Key	BVQPVBZRJSFOEZ-UHFFFAOYSA-N
Smiles	CCOP(=O)(Cc1ccc(Cl)cc1)OCC
InChI	InChI=1S/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3

InChI Key

BVQPVBZRJSFOEZ-UHFFFAOYSA-N

Smiles

CCOP(=O)(Cc1ccc(Cl)cc1)OCC

InChI

InChI=1S/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3

Property Name	Value
Molecular Formula	C11H16Cl1O3P1
Molecular Weight	262.05
AlogP	4.11
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H16Cl1O3P1

Molecular Weight

262.05

AlogP

4.11

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	39225-17-7
NORMAN SUSDAT
FDA SRS	0HV6QW8F6X
PubChem	99240
ChemSpider	89657.0

Resources

Reference

CAS NUMBER

39225-17-7

NORMAN SUSDAT

FDA SRS

0HV6QW8F6X

PubChem

99240

ChemSpider

89657.0

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

DIETHYL 4-CHLOROBENZYLPHOSPHONATE

Structure

Physicochemical Descriptors

Cross References