EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FO573G4BGT
EPA CompTox	DTXSID80236946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FO573G4BGT

EPA CompTox

DTXSID80236946


InChI Key	XBHOUXSGHYZCNH-UHFFFAOYSA-N
Smiles	s1c2c(cccc2)nc1c1ccccc1
InChI	InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H

InChI Key

XBHOUXSGHYZCNH-UHFFFAOYSA-N

Smiles

s1c2c(cccc2)nc1c1ccccc1

InChI

InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H

Property Name	Value
Molecular Formula	C13H9N1S1
Molecular Weight	211.05
AlogP	3.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.89
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H9N1S1

Molecular Weight

211.05

AlogP

3.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.89

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	883-93-2
NORMAN SUSDAT
FDA SRS	FO573G4BGT
PubChem	13439
ChemSpider	12864.0

Resources

Reference

CAS NUMBER

883-93-2

NORMAN SUSDAT

FDA SRS

FO573G4BGT

PubChem

13439

ChemSpider

12864.0

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

2-PHENYLBENZOTHIAZOLE

Structure

Physicochemical Descriptors

Cross References