EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9QN9Y6ZFZC
EPA CompTox	DTXSID50184485

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9QN9Y6ZFZC

EPA CompTox

DTXSID50184485


InChI Key	PMGHIGLOERPWGC-UHFFFAOYSA-N
Smiles	OP(=O)(OCCCl)OCCCl
InChI	InChI=1S/C4H9Cl2O4P/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2,(H,7,8)

InChI Key

PMGHIGLOERPWGC-UHFFFAOYSA-N

Smiles

OP(=O)(OCCCl)OCCCl

InChI

InChI=1S/C4H9Cl2O4P/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2,(H,7,8)

Property Name	Value
Molecular Formula	C4H9Cl2O4P1
Molecular Weight	221.96
AlogP	1.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	55.76
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C4H9Cl2O4P1

Molecular Weight

221.96

AlogP

1.6

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

55.76

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	3040-56-0
NORMAN SUSDAT
FDA SRS	9QN9Y6ZFZC
PubChem	76438
ChemSpider	68910.0

Resources

Reference

CAS NUMBER

3040-56-0

NORMAN SUSDAT

FDA SRS

9QN9Y6ZFZC

PubChem

76438

ChemSpider

68910.0

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

BIS(2-CHLOROETHYL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References