EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V2D262MF0L
EPA CompTox	DTXSID6074415

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V2D262MF0L

EPA CompTox

DTXSID6074415


InChI Key	VSYFZULSKMFUJJ-UHFFFAOYSA-N
Smiles	CC1=CC(=O)C=C(O1)C
InChI	InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3

InChI Key

VSYFZULSKMFUJJ-UHFFFAOYSA-N

Smiles

CC1=CC(=O)C=C(O1)C

InChI

InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3

Property Name	Value
Molecular Formula	C7H8O2
Molecular Weight	124.05
AlogP	1.26
Hydrogen Bond Acceptor	2.0
Polar Surface Area	30.21
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H8O2

Molecular Weight

124.05

AlogP

1.26

Hydrogen Bond Acceptor

2.0

Polar Surface Area

30.21

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	1004-36-0
NORMAN SUSDAT
FDA SRS	V2D262MF0L
PubChem	13862
ChemSpider	13262.0

Resources

Reference

CAS NUMBER

1004-36-0

NORMAN SUSDAT

FDA SRS

V2D262MF0L

PubChem

13862

ChemSpider

13262.0

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

2,6-DIMETHYL-4H-PYRAN-4-ONE

Structure

Physicochemical Descriptors

Cross References