EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9K9G4LB5QD
EPA CompTox	DTXSID60183383

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9K9G4LB5QD

EPA CompTox

DTXSID60183383


InChI Key	XMIKJNSWZZMXKK-UHFFFAOYSA-N
Smiles	Nc1cc(Cl)ccc1SSc1c(N)cc(Cl)cc1
InChI	InChI=1S/C12H10Cl2N2S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6H,15-16H2

InChI Key

XMIKJNSWZZMXKK-UHFFFAOYSA-N

Smiles

Nc1cc(Cl)ccc1SSc1c(N)cc(Cl)cc1

InChI

InChI=1S/C12H10Cl2N2S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6H,15-16H2

Property Name	Value
Molecular Formula	C12H10Cl2N2S2
Molecular Weight	315.97
AlogP	4.96
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	52.04
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H10Cl2N2S2

Molecular Weight

315.97

AlogP

4.96

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

52.04

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	29124-55-8
NORMAN SUSDAT
FDA SRS	9K9G4LB5QD
PubChem	94742
ChemSpider	85481.0

Resources

Reference

CAS NUMBER

29124-55-8

NORMAN SUSDAT

FDA SRS

9K9G4LB5QD

PubChem

94742

ChemSpider

85481.0

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...

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Last update: Monday, 3 November 2025

2,2'-DITHIOBIS(5-CHLOROANILINE)

Structure

Physicochemical Descriptors

Cross References