EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HET5TF8ZGO
EPA CompTox	DTXSID00200664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HET5TF8ZGO

EPA CompTox

DTXSID00200664


InChI Key	SENUUPBBLQWHMF-UHFFFAOYSA-N
Smiles	CC1=CC(=O)C=C(C)C1=O
InChI	InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3

InChI Key

SENUUPBBLQWHMF-UHFFFAOYSA-N

Smiles

CC1=CC(=O)C=C(C)C1=O

InChI

InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3

Property Name	Value
Molecular Formula	C8H8O2
Molecular Weight	136.05
AlogP	1.03
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H8O2

Molecular Weight

136.05

AlogP

1.03

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	527-61-7
NORMAN SUSDAT
FDA SRS	HET5TF8ZGO
PubChem	68241
ChemSpider	61542.0

Resources

Reference

CAS NUMBER

527-61-7

NORMAN SUSDAT

FDA SRS

HET5TF8ZGO

PubChem

68241

ChemSpider

61542.0

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-1,4-BENZOQUINONE

Structure

Physicochemical Descriptors

Cross References