EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00974777

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00974777


InChI Key	IRAFXGAHTMFJLR-UHFFFAOYSA-N
Smiles	ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)COC3=CC=C(Br)C=C3)CBr
InChI	InChI=1/C17H14Br2Cl2O3/c18-10-17(15-6-3-12(20)7-16(15)21)23-9-14(24-17)8-22-13-4-1-11(19)2-5-13/h1-7,14H,8-10H2

InChI Key

IRAFXGAHTMFJLR-UHFFFAOYSA-N

Smiles

ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)COC3=CC=C(Br)C=C3)CBr

InChI

InChI=1/C17H14Br2Cl2O3/c18-10-17(15-6-3-12(20)7-16(15)21)23-9-14(24-17)8-22-13-4-1-11(19)2-5-13/h1-7,14H,8-10H2

Property Name	Value
Molecular Formula	C17H14Br2Cl2O3
Molecular Weight	493.87
AlogP	5.8
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	27.69
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H14Br2Cl2O3

Molecular Weight

493.87

AlogP

5.8

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

27.69

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	59363-05-2
NORMAN SUSDAT
PubChem	101024

Resources

Reference

CAS NUMBER

59363-05-2

NORMAN SUSDAT

PubChem

101024

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

(Z)-2-(BROMOMETHYL)-4-(4-BROMOPHENOXYMETHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLANE

Structure

Physicochemical Descriptors

Cross References