EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	75C83N4YJ7
EPA CompTox	DTXSID2046254

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

75C83N4YJ7

EPA CompTox

DTXSID2046254


InChI Key	KHXBULXCCPIELT-UHFFFAOYSA-N
Smiles	O=C1/C(=C/c2cccs2)/CCC/C/1=Cc1cccs1
InChI	InChI=1S/C16H14OS2/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10+,13-11+

InChI Key

KHXBULXCCPIELT-UHFFFAOYSA-N

Smiles

O=C1/C(=C/c2cccs2)/CCC/C/1=Cc1cccs1

InChI

InChI=1S/C16H14OS2/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10+,13-11+

Property Name	Value
Molecular Formula	C16H14O1S2
Molecular Weight	286.05
AlogP	5.03
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H14O1S2

Molecular Weight

286.05

AlogP

5.03

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	893-01-6
NORMAN SUSDAT
FDA SRS	75C83N4YJ7
PubChem	72068
ChemSpider	65054.0

Resources

Reference

CAS NUMBER

893-01-6

NORMAN SUSDAT

FDA SRS

75C83N4YJ7

PubChem

72068

ChemSpider

65054.0

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

TENYLIDONE

Structure

Physicochemical Descriptors

Cross References