EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7LA77E3HDR
EPA CompTox	DTXSID1029095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7LA77E3HDR

EPA CompTox

DTXSID1029095


InChI Key	GZSKSYDWLZIPOX-UHFFFAOYSA-N
Smiles	CC(C)(CBr)COP(=O)(OCCCl)OCCBr
InChI	InChI=1S/C9H18Br2ClO4P/c1-9(2,7-11)8-16-17(13,14-5-3-10)15-6-4-12/h3-8H2,1-2H3

InChI Key

GZSKSYDWLZIPOX-UHFFFAOYSA-N

Smiles

CC(C)(CBr)COP(=O)(OCCCl)OCCBr

InChI

InChI=1S/C9H18Br2ClO4P/c1-9(2,7-11)8-16-17(13,14-5-3-10)15-6-4-12/h3-8H2,1-2H3

Property Name	Value
Molecular Formula	C9H18Br2Cl1O4P1
Molecular Weight	413.9
AlogP	4.2
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	44.76
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H18Br2Cl1O4P1

Molecular Weight

413.9

AlogP

4.2

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

44.76

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	125997-20-8
NORMAN SUSDAT
FDA SRS	7LA77E3HDR
PubChem	14150257
ChemSpider	14648365.0

Resources

Reference

CAS NUMBER

125997-20-8

NORMAN SUSDAT

FDA SRS

7LA77E3HDR

PubChem

14150257

ChemSpider

14648365.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHOSPHORIC ACID, MIXED 3-BROMO-2,2-DIMETHYLPROPYL AND 2-BROMOETHYL AND 2-CHLOROETHYL ESTERS

Structure

Physicochemical Descriptors

Cross References