EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KYL78P7L21
EPA CompTox	DTXSID1065009

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KYL78P7L21

EPA CompTox

DTXSID1065009


InChI Key	NNGQXIUDFKIVKI-UHFFFAOYSA-N
Smiles	Cc1cc(CS)c(CS)cc1C
InChI	InChI=1S/C10H14S2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3

InChI Key

NNGQXIUDFKIVKI-UHFFFAOYSA-N

Smiles

Cc1cc(CS)c(CS)cc1C

InChI

InChI=1S/C10H14S2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,11-12H,5-6H2,1-2H3

Property Name	Value
Molecular Formula	C10H14S2
Molecular Weight	198.05
AlogP	3.16
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14S2

Molecular Weight

198.05

AlogP

3.16

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	10230-61-2
NORMAN SUSDAT
FDA SRS	KYL78P7L21
PubChem	82471
ChemSpider	74429.0

Resources

Reference

CAS NUMBER

10230-61-2

NORMAN SUSDAT

FDA SRS

KYL78P7L21

PubChem

82471

ChemSpider

74429.0

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

1,2-BENZENEDIMETHANETHIOL, 4,5-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References