EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WP9GF6EGE3
EPA CompTox	DTXSID30174743

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WP9GF6EGE3

EPA CompTox

DTXSID30174743


InChI Key	OCRIUIGNOKGMOR-UHFFFAOYSA-N
Smiles	Cc1nc2c(s1)c1c(cccc1)cc2
InChI	InChI=1S/C12H9NS/c1-8-13-11-7-6-9-4-2-3-5-10(9)12(11)14-8/h2-7H,1H3

InChI Key

OCRIUIGNOKGMOR-UHFFFAOYSA-N

Smiles

Cc1nc2c(s1)c1c(cccc1)cc2

InChI

InChI=1S/C12H9NS/c1-8-13-11-7-6-9-4-2-3-5-10(9)12(11)14-8/h2-7H,1H3

Property Name	Value
Molecular Formula	C12H9N1S1
Molecular Weight	199.05
AlogP	3.76
Hydrogen Bond Acceptor	2.0
Polar Surface Area	12.89
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H9N1S1

Molecular Weight

199.05

AlogP

3.76

Hydrogen Bond Acceptor

2.0

Polar Surface Area

12.89

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	20686-62-8
NORMAN SUSDAT
FDA SRS	WP9GF6EGE3
PubChem	89575
ChemSpider	80844.0

Resources

Reference

CAS NUMBER

20686-62-8

NORMAN SUSDAT

FDA SRS

WP9GF6EGE3

PubChem

89575

ChemSpider

80844.0

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-METHYLNAPHTHO(2,1-D)THIAZOLE

Structure

Physicochemical Descriptors

Cross References