EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9070406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9070406


InChI Key	XPNOZWKYSGBXLU-UHFFFAOYSA-N
Smiles	ClCC(CCl)OP(=O)(OCC(CCl)(CBr)CBr)OC(CCl)CCl
InChI	InChI=1S/C11H18Br2Cl5O4P/c12-5-11(6-13,7-18)8-20-23(19,21-9(1-14)2-15)22-10(3-16)4-17/h9-10H,1-8H2

InChI Key

XPNOZWKYSGBXLU-UHFFFAOYSA-N

Smiles

ClCC(CCl)OP(=O)(OCC(CCl)(CBr)CBr)OC(CCl)CCl

InChI

InChI=1S/C11H18Br2Cl5O4P/c12-5-11(6-13,7-18)8-20-23(19,21-9(1-14)2-15)22-10(3-16)4-17/h9-10H,1-8H2

Property Name	Value
Molecular Formula	C11H18Br2Cl5O4P1
Molecular Weight	577.78
AlogP	5.85
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	44.76
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C11H18Br2Cl5O4P1

Molecular Weight

577.78

AlogP

5.85

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

44.76

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	66108-37-0
NORMAN SUSDAT
PubChem	47815
ChemSpider	43507.0

Resources

Reference

CAS NUMBER

66108-37-0

NORMAN SUSDAT

PubChem

47815

ChemSpider

43507.0

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

2,2-BIS(BROMOMETHYL)-3-CHLOROPROPYL BIS[2-CHLORO-1-(CHLOROMETHYL)ETHYL] PHOSPHATE

Structure

Physicochemical Descriptors

Cross References