EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6069454

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6069454


InChI Key	DGNNHZCRJJDYIF-UHFFFAOYSA-N
Smiles	ClCC(CBr)(CBr)COP(=O)(Cl)Cl
InChI	InChI=1S/C5H8Br2Cl3O2P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h1-4H2

InChI Key

DGNNHZCRJJDYIF-UHFFFAOYSA-N

Smiles

ClCC(CBr)(CBr)COP(=O)(Cl)Cl

InChI

InChI=1S/C5H8Br2Cl3O2P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h1-4H2

Property Name	Value
Molecular Formula	C5H8Br2Cl3O2P1
Molecular Weight	393.77
AlogP	4.6
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C5H8Br2Cl3O2P1

Molecular Weight

393.77

AlogP

4.6

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	61090-86-6
NORMAN SUSDAT
PubChem	109052
ChemSpider	98063.0

Resources

Reference

CAS NUMBER

61090-86-6

NORMAN SUSDAT

PubChem

109052

ChemSpider

98063.0

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

PHOSPHORODICHLORIDIC ACID, 3-BROMO-2-(BROMOMETHYL)-2-(CHLOROMETHYL)PROPYL ESTER

Structure

Physicochemical Descriptors

Cross References