EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7HYR10SN3W
EPA CompTox	DTXSID501004292

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7HYR10SN3W

EPA CompTox

DTXSID501004292


InChI Key	BYDCJQINJGGKLU-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2SN1CN3CCOCC3
InChI	InChI=1/C12H14N2O2S/c15-12-10-3-1-2-4-11(10)17-14(12)9-13-5-7-16-8-6-13/h1-4H,5-9H2

InChI Key

BYDCJQINJGGKLU-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2SN1CN3CCOCC3

InChI

InChI=1/C12H14N2O2S/c15-12-10-3-1-2-4-11(10)17-14(12)9-13-5-7-16-8-6-13/h1-4H,5-9H2

Property Name	Value
Molecular Formula	C12H14N2O2S
Molecular Weight	250.08
AlogP	1.35
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	34.47
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H14N2O2S

Molecular Weight

250.08

AlogP

1.35

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

34.47

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	84012-54-4
NORMAN SUSDAT
FDA SRS	7HYR10SN3W
PubChem	7479999

Resources

Reference

CAS NUMBER

84012-54-4

NORMAN SUSDAT

FDA SRS

7HYR10SN3W

PubChem

7479999

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-(4-MORPHOLINYLMETHYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE

Structure

Physicochemical Descriptors

Cross References