EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X9ALX5G95X
EPA CompTox	DTXSID00178192

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X9ALX5G95X

EPA CompTox

DTXSID00178192


InChI Key	ITVKOVQVBCQQGY-UHFFFAOYSA-N
Smiles	Clc1ccc(CSCc2ccc(Cl)cc2)cc1
InChI	InChI=1S/C14H12Cl2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2

InChI Key

ITVKOVQVBCQQGY-UHFFFAOYSA-N

Smiles

Clc1ccc(CSCc2ccc(Cl)cc2)cc1

InChI

InChI=1S/C14H12Cl2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2

Property Name	Value
Molecular Formula	C14H12Cl2S1
Molecular Weight	282.0
AlogP	5.43
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H12Cl2S1

Molecular Weight

282.0

AlogP

5.43

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	23566-23-6
NORMAN SUSDAT
FDA SRS	X9ALX5G95X
PubChem	90172
ChemSpider	81405.0

Resources

Reference

CAS NUMBER

23566-23-6

NORMAN SUSDAT

FDA SRS

X9ALX5G95X

PubChem

90172

ChemSpider

81405.0

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

BIS(P-CHLOROBENZYL) SULPHIDE

Structure

Physicochemical Descriptors

Cross References