EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BJC51V8XW8
EPA CompTox	DTXSID4024937

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BJC51V8XW8

EPA CompTox

DTXSID4024937


InChI Key	GJSGGHOYGKMUPT-UHFFFAOYSA-N
Smiles	O1C=2C=CC=CC2SC=3C=CC=CC13
InChI	InChI=1/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H

InChI Key

GJSGGHOYGKMUPT-UHFFFAOYSA-N

Smiles

O1C=2C=CC=CC2SC=3C=CC=CC13

InChI

InChI=1/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H

Property Name	Value
Molecular Formula	C12H8OS
Molecular Weight	200.03
AlogP	3.94
Hydrogen Bond Acceptor	2.0
Polar Surface Area	9.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H8OS

Molecular Weight

200.03

AlogP

3.94

Hydrogen Bond Acceptor

2.0

Polar Surface Area

9.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	262-20-4
NORMAN SUSDAT
FDA SRS	BJC51V8XW8
PubChem	9217

Resources

Reference

CAS NUMBER

262-20-4

NORMAN SUSDAT

FDA SRS

BJC51V8XW8

PubChem

9217

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENOXATHIIN

Structure

Physicochemical Descriptors

Cross References