EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6TPI33095Q
EPA CompTox	DTXSID3071068

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6TPI33095Q

EPA CompTox

DTXSID3071068


InChI Key	BMRCKURWGZUABP-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)OC1=C(C)CCC1=O
InChI	InChI=1S/C11H16O3/c1-7(2)6-10(13)14-11-8(3)4-5-9(11)12/h7H,4-6H2,1-3H3

InChI Key

BMRCKURWGZUABP-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)OC1=C(C)CCC1=O

InChI

InChI=1S/C11H16O3/c1-7(2)6-10(13)14-11-8(3)4-5-9(11)12/h7H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C11H16O3
Molecular Weight	196.11
AlogP	2.21
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H16O3

Molecular Weight

196.11

AlogP

2.21

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	68084-07-1
NORMAN SUSDAT
FDA SRS	6TPI33095Q
PubChem	106532
ChemSpider	86841.0

Resources

Reference

CAS NUMBER

68084-07-1

NORMAN SUSDAT

FDA SRS

6TPI33095Q

PubChem

106532

ChemSpider

86841.0

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...

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Last update: Monday, 3 November 2025

2-METHYL-5-OXO-1-CYCLOPENTEN-1-YL ISOVALERATE

Structure

Physicochemical Descriptors

Cross References