EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J7U7CWS7NL
EPA CompTox	DTXSID70174989

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J7U7CWS7NL

EPA CompTox

DTXSID70174989


InChI Key	FXRWSGAWEVMMJW-UHFFFAOYSA-N
Smiles	CN(C)C(=O)c1c(S)cccc1
InChI	InChI=1S/C9H11NOS/c1-10(2)9(11)7-5-3-4-6-8(7)12/h3-6,12H,1-2H3

InChI Key

FXRWSGAWEVMMJW-UHFFFAOYSA-N

Smiles

CN(C)C(=O)c1c(S)cccc1

InChI

InChI=1S/C9H11NOS/c1-10(2)9(11)7-5-3-4-6-8(7)12/h3-6,12H,1-2H3

Property Name	Value
Molecular Formula	C9H11N1O1S1
Molecular Weight	181.06
AlogP	1.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.31
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O1S1

Molecular Weight

181.06

AlogP

1.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.31

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	20877-02-5
NORMAN SUSDAT
FDA SRS	J7U7CWS7NL
PubChem	88718
ChemSpider	80052.0

Resources

Reference

CAS NUMBER

20877-02-5

NORMAN SUSDAT

FDA SRS

J7U7CWS7NL

PubChem

88718

ChemSpider

80052.0

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...

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

Last update: Monday, 3 November 2025

O-MERCAPTO-N,N-DIMETHYLBENZAMIDE

Structure

Physicochemical Descriptors

Cross References