EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XH8EA788C9
EPA CompTox	DTXSID0044232

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XH8EA788C9

EPA CompTox

DTXSID0044232


InChI Key	RRVYBPVLSILURP-UHFFFAOYSA-N
Smiles	CCC1CCC(=O)C1=O
InChI	InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3

InChI Key

RRVYBPVLSILURP-UHFFFAOYSA-N

Smiles

CCC1CCC(=O)C1=O

InChI

InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3

Property Name	Value
Molecular Formula	C7H10O2
Molecular Weight	126.07
AlogP	0.94
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	34.14
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H10O2

Molecular Weight

126.07

AlogP

0.94

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

34.14

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	21835-01-8
NORMAN SUSDAT
FDA SRS	XH8EA788C9
PubChem	114535
ChemSpider	102588.0

Resources

Reference

CAS NUMBER

21835-01-8

NORMAN SUSDAT

FDA SRS

XH8EA788C9

PubChem

114535

ChemSpider

102588.0

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

1,2-CYCLOPENTANEDIONE, 3-ETHYL-

Structure

Physicochemical Descriptors

Cross References