EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1MFL8Z7ZBB
EPA CompTox	DTXSID20177485

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1MFL8Z7ZBB

EPA CompTox

DTXSID20177485


InChI Key	SQWQZVDNBPEROH-UHFFFAOYSA-N
Smiles	CC(=O)c1c(C)cc(C)o1
InChI	InChI=1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3

InChI Key

SQWQZVDNBPEROH-UHFFFAOYSA-N

Smiles

CC(=O)c1c(C)cc(C)o1

InChI

InChI=1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3

Property Name	Value
Molecular Formula	C8H10O2
Molecular Weight	138.07
AlogP	2.1
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	30.21
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H10O2

Molecular Weight

138.07

AlogP

2.1

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

30.21

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	22940-86-9
NORMAN SUSDAT
FDA SRS	1MFL8Z7ZBB
PubChem	579675
ChemSpider	80961.0

Resources

Reference

CAS NUMBER

22940-86-9

NORMAN SUSDAT

FDA SRS

1MFL8Z7ZBB

PubChem

579675

ChemSpider

80961.0

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-ACETYL-3,5-DIMETHYLFURAN

Structure

Physicochemical Descriptors

Cross References