EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y755M7L6DC
EPA CompTox	DTXSID80197386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y755M7L6DC

EPA CompTox

DTXSID80197386


InChI Key	QOADIMYPCZMZSG-UHFFFAOYSA-N
Smiles	Cc1c(C(=O)O)c(C)cc(=O)o1
InChI	InChI=1S/C8H8O4/c1-4-3-6(9)12-5(2)7(4)8(10)11/h3H,1-2H3,(H,10,11)

InChI Key

QOADIMYPCZMZSG-UHFFFAOYSA-N

Smiles

Cc1c(C(=O)O)c(C)cc(=O)o1

InChI

InChI=1S/C8H8O4/c1-4-3-6(9)12-5(2)7(4)8(10)11/h3H,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H8O4
Molecular Weight	168.04
AlogP	0.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	67.51
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H8O4

Molecular Weight

168.04

AlogP

0.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

67.51

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	480-65-9
NORMAN SUSDAT
FDA SRS	Y755M7L6DC
PubChem	95775
ChemSpider	86455.0

Resources

Reference

CAS NUMBER

480-65-9

NORMAN SUSDAT

FDA SRS

Y755M7L6DC

PubChem

95775

ChemSpider

86455.0

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

4,6-DIMETHYL-5-FORMYLPYRAN-2-ONE

Structure

Physicochemical Descriptors

Cross References