EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6GS37SZ47Q
EPA CompTox	DTXSID3066768

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6GS37SZ47Q

EPA CompTox

DTXSID3066768


InChI Key	BCOSVBKPHCKEII-UHFFFAOYSA-N
Smiles	S(c1ccccc1)c1ccc2ccccc2n1
InChI	InChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-11-10-12-6-4-5-9-14(12)16-15/h1-11H

InChI Key

BCOSVBKPHCKEII-UHFFFAOYSA-N

Smiles

S(c1ccccc1)c1ccc2ccccc2n1

InChI

InChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-11-10-12-6-4-5-9-14(12)16-15/h1-11H

Property Name	Value
Molecular Formula	C15H11N1S1
Molecular Weight	237.06
AlogP	4.39
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	12.89
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H11N1S1

Molecular Weight

237.06

AlogP

4.39

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

12.89

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	22190-12-1
NORMAN SUSDAT
FDA SRS	6GS37SZ47Q
PubChem	89621
ChemSpider	80888.0

Resources

Reference

CAS NUMBER

22190-12-1

NORMAN SUSDAT

FDA SRS

6GS37SZ47Q

PubChem

89621

ChemSpider

80888.0

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

QUINOLINE, 2-(PHENYLTHIO)-

Structure

Physicochemical Descriptors

Cross References