EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DRF2J4LARU
EPA CompTox	DTXSID60219797

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DRF2J4LARU

EPA CompTox

DTXSID60219797


InChI Key	VRPKUXAKHIINGG-UHFFFAOYSA-N
Smiles	Sc1ccc(cc1)c1ccc(S)cc1
InChI	InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H

InChI Key

VRPKUXAKHIINGG-UHFFFAOYSA-N

Smiles

Sc1ccc(cc1)c1ccc(S)cc1

InChI

InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H

Property Name	Value
Molecular Formula	C12H10S2
Molecular Weight	218.02
AlogP	3.93
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H10S2

Molecular Weight

218.02

AlogP

3.93

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6954-27-4
NORMAN SUSDAT
FDA SRS	DRF2J4LARU
PubChem	81399
ChemSpider	73447.0

Resources

Reference

CAS NUMBER

6954-27-4

NORMAN SUSDAT

FDA SRS

DRF2J4LARU

PubChem

81399

ChemSpider

73447.0

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

4,4'-THIOBIPHENYL

Structure

Physicochemical Descriptors

Cross References