EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N60S305Q6P
EPA CompTox	DTXSID70150920

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N60S305Q6P

EPA CompTox

DTXSID70150920


InChI Key	XMQICEWOKPEQRG-UHFFFAOYSA-N
Smiles	CCC1(CC(=C)C)C(=O)NC(=S)NC1=O
InChI	InChI=1S/C10H14N2O2S/c1-4-10(5-6(2)3)7(13)11-9(15)12-8(10)14/h2,4-5H2,1,3H3,(H2,11,12,13,14,15)

InChI Key

XMQICEWOKPEQRG-UHFFFAOYSA-N

Smiles

CCC1(CC(=C)C)C(=O)NC(=S)NC1=O

InChI

InChI=1S/C10H14N2O2S/c1-4-10(5-6(2)3)7(13)11-9(15)12-8(10)14/h2,4-5H2,1,3H3,(H2,11,12,13,14,15)

Property Name	Value
Molecular Formula	C10H14N2O2S1
Molecular Weight	226.08
AlogP	2.56
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	65.18
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H14N2O2S1

Molecular Weight

226.08

AlogP

2.56

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

65.18

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	115-56-0
NORMAN SUSDAT
FDA SRS	N60S305Q6P
PubChem	3032288
ChemSpider	2297301.0

Resources

Reference

CAS NUMBER

115-56-0

NORMAN SUSDAT

FDA SRS

N60S305Q6P

PubChem

3032288

ChemSpider

2297301.0

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

METHALLATAL

Structure

Physicochemical Descriptors

Cross References