EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5044942

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5044942


InChI Key	CWZVMVIHYSYLSI-UHFFFAOYSA-N
Smiles	BrCC(Br)COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChI	InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2

InChI Key

CWZVMVIHYSYLSI-UHFFFAOYSA-N

Smiles

BrCC(Br)COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(OCC(Br)CBr)c(Br)c1

InChI

InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2

Property Name	Value
Molecular Formula	C18H14Br8O4S1
Molecular Weight	957.41
AlogP	8.64
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	52.6
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C18H14Br8O4S1

Molecular Weight

957.41

AlogP

8.64

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

52.6

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	42757-55-1
NORMAN SUSDAT
PubChem	3016379
ChemSpider	2284331.0

Resources

Reference

CAS NUMBER

42757-55-1

NORMAN SUSDAT

PubChem

3016379

ChemSpider

2284331.0

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

1,1'-SULFONYLBIS[3,5-DIBROMO-4-(2,3-DIBROMOPROPOXY)BENZENE]

Structure

Physicochemical Descriptors

Cross References