EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80178877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80178877


InChI Key	PFSSVZKNVAXVRA-UHFFFAOYSA-N
Smiles	Clc1c(Cl)c(Cl)c(cc1)C1(CBr)OCCO1
InChI	InChI=1S/C10H8BrCl3O2/c11-5-10(15-3-4-16-10)6-1-2-7(12)9(14)8(6)13/h1-2H,3-5H2

InChI Key

PFSSVZKNVAXVRA-UHFFFAOYSA-N

Smiles

Clc1c(Cl)c(Cl)c(cc1)C1(CBr)OCCO1

InChI

InChI=1S/C10H8BrCl3O2/c11-5-10(15-3-4-16-10)6-1-2-7(12)9(14)8(6)13/h1-2H,3-5H2

Property Name	Value
Molecular Formula	C10H8Br1Cl3O2
Molecular Weight	343.88
AlogP	4.24
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	18.46
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H8Br1Cl3O2

Molecular Weight

343.88

AlogP

4.24

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

18.46

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	24169-32-2
NORMAN SUSDAT
PubChem	90378
ChemSpider	81596.0

Resources

Reference

CAS NUMBER

24169-32-2

NORMAN SUSDAT

PubChem

90378

ChemSpider

81596.0

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-(BROMOMETHYL)-2-(2,3,4-TRICHLOROPHENYL)-1,3-DIOXOLANE

Structure

Physicochemical Descriptors

Cross References