EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4D7K6K33UY
EPA CompTox	DTXSID5074424

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4D7K6K33UY

EPA CompTox

DTXSID5074424


InChI Key	IKJFYINYNJYDTA-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C3=CC=CC=C3S2(=O)=O
InChI	InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H

InChI Key

IKJFYINYNJYDTA-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)C3=CC=CC=C3S2(=O)=O

InChI

InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H

Property Name	Value
Molecular Formula	C12H8O2S1
Molecular Weight	216.02
AlogP	2.5
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H8O2S1

Molecular Weight

216.02

AlogP

2.5

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1016-05-3
NORMAN SUSDAT
FDA SRS	4D7K6K33UY
PubChem	13908
ChemSpider	13306.0

Resources

Reference

CAS NUMBER

1016-05-3

NORMAN SUSDAT

FDA SRS

4D7K6K33UY

PubChem

13908

ChemSpider

13306.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DIBENZOTHIOPHENE 5,5-DIOXIDE

Structure

Physicochemical Descriptors

Cross References