EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J2BW6U5PM8
EPA CompTox	DTXSID80145786

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J2BW6U5PM8

EPA CompTox

DTXSID80145786


InChI Key	AKOQCIDGAATASX-UHFFFAOYSA-N
Smiles	CC1=CCCC(=O)N1
InChI	InChI=1S/C6H9NO/c1-5-3-2-4-6(8)7-5/h3H,2,4H2,1H3,(H,7,8)

InChI Key

AKOQCIDGAATASX-UHFFFAOYSA-N

Smiles

CC1=CCCC(=O)N1

InChI

InChI=1S/C6H9NO/c1-5-3-2-4-6(8)7-5/h3H,2,4H2,1H3,(H,7,8)

Property Name	Value
Molecular Formula	C6H9N1O1
Molecular Weight	111.07
AlogP	1.64
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.59
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H9N1O1

Molecular Weight

111.07

AlogP

1.64

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.59

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	10333-14-9
NORMAN SUSDAT
FDA SRS	J2BW6U5PM8
PubChem	82550
ChemSpider	74499.0

Resources

Reference

CAS NUMBER

10333-14-9

NORMAN SUSDAT

FDA SRS

J2BW6U5PM8

PubChem

82550

ChemSpider

74499.0

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

3,4-DIHYDRO-6-METHYL-2-PYRIDONE

Structure

Physicochemical Descriptors

Cross References