EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8E5XB82VBF
EPA CompTox	DTXSID1024625

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8E5XB82VBF

EPA CompTox

DTXSID1024625


InChI Key	MHCVYAFXPIMYRD-UHFFFAOYSA-N
Smiles	C(CSc1ccccc1)Sc1ccccc1
InChI	InChI=1S/C14H14S2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

MHCVYAFXPIMYRD-UHFFFAOYSA-N

Smiles

C(CSc1ccccc1)Sc1ccccc1

InChI

InChI=1S/C14H14S2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2

Property Name	Value
Molecular Formula	C14H14S2
Molecular Weight	246.05
AlogP	4.57
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H14S2

Molecular Weight

246.05

AlogP

4.57

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	622-20-8
NORMAN SUSDAT
FDA SRS	8E5XB82VBF
PubChem	69317
ChemSpider	62527.0

Resources

Reference

CAS NUMBER

622-20-8

NORMAN SUSDAT

FDA SRS

8E5XB82VBF

PubChem

69317

ChemSpider

62527.0

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...

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

Last update: Monday, 3 November 2025

1,2-BIS(PHENYLTHIO)ETHANE

Structure

Physicochemical Descriptors

Cross References