EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4E2R2KWC27
EPA CompTox	DTXSID8027618

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4E2R2KWC27

EPA CompTox

DTXSID8027618


InChI Key	XXIDKSWYSYEFAG-UHFFFAOYSA-N
Smiles	ClCCOP(=O)(CCCl)OCCCl
InChI	InChI=1S/C6H12Cl3O3P/c7-1-4-11-13(10,6-3-9)12-5-2-8/h1-6H2

InChI Key

XXIDKSWYSYEFAG-UHFFFAOYSA-N

Smiles

ClCCOP(=O)(CCCl)OCCCl

InChI

InChI=1S/C6H12Cl3O3P/c7-1-4-11-13(10,6-3-9)12-5-2-8/h1-6H2

Property Name	Value
Molecular Formula	C6H12Cl3O3P1
Molecular Weight	267.96
AlogP	2.93
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	35.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H12Cl3O3P1

Molecular Weight

267.96

AlogP

2.93

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

35.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6294-34-4
NORMAN SUSDAT
FDA SRS	4E2R2KWC27
PubChem	80518
ChemSpider	72717.0

Resources

Reference

CAS NUMBER

6294-34-4

NORMAN SUSDAT

FDA SRS

4E2R2KWC27

PubChem

80518

ChemSpider

72717.0

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...

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Last update: Monday, 3 November 2025

PHOSPHONIC ACID, (2-CHLOROETHYL)-, BIS(2-CHLOROETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References