EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5EEQ52PF42
EPA CompTox	DTXSID101249680

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5EEQ52PF42

EPA CompTox

DTXSID101249680


InChI Key	RARVWGVWROHFMP-UHFFFAOYSA-N
Smiles	ON=C1C=2C=CC=CC2SCC1
InChI	InChI=1/C9H9NOS/c11-10-8-5-6-12-9-4-2-1-3-7(8)9/h1-4,11H,5-6H2

InChI Key

RARVWGVWROHFMP-UHFFFAOYSA-N

Smiles

ON=C1C=2C=CC=CC2SCC1

InChI

InChI=1/C9H9NOS/c11-10-8-5-6-12-9-4-2-1-3-7(8)9/h1-4,11H,5-6H2

Property Name	Value
Molecular Formula	C9H9NOS
Molecular Weight	179.04
AlogP	2.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.59
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H9NOS

Molecular Weight

179.04

AlogP

2.36

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.59

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	482655-34-5
NORMAN SUSDAT
FDA SRS	5EEQ52PF42
PubChem	85919

Resources

Reference

CAS NUMBER

482655-34-5

NORMAN SUSDAT

FDA SRS

5EEQ52PF42

PubChem

85919

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

2,3-DIHYDRO-4H-1-BENZOTHIOPYRAN-4-ONE OXIME

Structure

Physicochemical Descriptors

Cross References