EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50240999

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50240999


InChI Key	BGZJIFCQZFIYJP-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(cc1S(=O)(=O)C=C)S(=O)(=O)C=C
InChI	InChI=1S/C12H14O4S2/c1-5-17(13,14)11-8-12(18(15,16)6-2)10(4)7-9(11)3/h5-8H,1-2H2,3-4H3

InChI Key

BGZJIFCQZFIYJP-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(cc1S(=O)(=O)C=C)S(=O)(=O)C=C

InChI

InChI=1S/C12H14O4S2/c1-5-17(13,14)11-8-12(18(15,16)6-2)10(4)7-9(11)3/h5-8H,1-2H2,3-4H3

Property Name	Value
Molecular Formula	C12H14O4S2
Molecular Weight	286.03
AlogP	2.14
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	68.28
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H14O4S2

Molecular Weight

286.03

AlogP

2.14

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

68.28

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94200-81-4
NORMAN SUSDAT
PubChem	3023966
ChemSpider	2290005.0

Resources

Reference

CAS NUMBER

94200-81-4

NORMAN SUSDAT

PubChem

3023966

ChemSpider

2290005.0

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

1,3-DIMETHYL-4,6-BIS(VINYLSULPHONYL)BENZENE

Structure

Physicochemical Descriptors

Cross References