EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2PO3M8FE7C
EPA CompTox	DTXSID80196915

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2PO3M8FE7C

EPA CompTox

DTXSID80196915


InChI Key	XKPCMDQOXCPRLC-UHFFFAOYSA-N
Smiles	CCC1(CC)C(=O)NC=C(C)C1=O
InChI	InChI=1S/C10H15NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h6-7H,4-5H2,1-3H3

InChI Key

XKPCMDQOXCPRLC-UHFFFAOYSA-N

Smiles

CCC1(CC)C(=O)NC=C(C)C1=O

InChI

InChI=1S/C10H15NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h6-7H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C10H15N1O2
Molecular Weight	181.11
AlogP	1.61
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	46.5
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H15N1O2

Molecular Weight

181.11

AlogP

1.61

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

46.5

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	467-90-3
NORMAN SUSDAT
FDA SRS	2PO3M8FE7C

Resources

Reference

CAS NUMBER

467-90-3

NORMAN SUSDAT

FDA SRS

2PO3M8FE7C

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

5-METHYLPYRITHYLDIONE

Structure

Physicochemical Descriptors

Cross References