EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TJ5L4H2Z9X
EPA CompTox	DTXSID9051589

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TJ5L4H2Z9X

EPA CompTox

DTXSID9051589


InChI Key	LHHMNJZNWUJFOC-UHFFFAOYSA-N
Smiles	ClCCOP(=O)(OCCCl)C=C
InChI	InChI=1S/C6H11Cl2O3P/c1-2-12(9,10-5-3-7)11-6-4-8/h2H,1,3-6H2

InChI Key

LHHMNJZNWUJFOC-UHFFFAOYSA-N

Smiles

ClCCOP(=O)(OCCCl)C=C

InChI

InChI=1S/C6H11Cl2O3P/c1-2-12(9,10-5-3-7)11-6-4-8/h2H,1,3-6H2

Property Name	Value
Molecular Formula	C6H11Cl2O3P1
Molecular Weight	231.98
AlogP	2.83
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	35.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H11Cl2O3P1

Molecular Weight

231.98

AlogP

2.83

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

35.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	115-98-0
NORMAN SUSDAT
FDA SRS	TJ5L4H2Z9X
PubChem	8296
ChemSpider	7995.0

Resources

Reference

CAS NUMBER

115-98-0

NORMAN SUSDAT

FDA SRS

TJ5L4H2Z9X

PubChem

8296

ChemSpider

7995.0

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) VINYLPHOSPHONATE

Structure

Physicochemical Descriptors

Cross References