EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2V8VCY004E
EPA CompTox	DTXSID8042509

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2V8VCY004E

EPA CompTox

DTXSID8042509


InChI Key	PVWMAOPFDINGAY-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)C1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3

InChI Key

PVWMAOPFDINGAY-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)C1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3

Property Name	Value
Molecular Formula	C14H14O3
Molecular Weight	230.09
AlogP	2.3
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	51.21
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H14O3

Molecular Weight

230.09

AlogP

2.3

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

51.21

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	83-28-3
NORMAN SUSDAT
FDA SRS	2V8VCY004E
PubChem	6733
ChemSpider	6477.0

Resources

Reference

CAS NUMBER

83-28-3

NORMAN SUSDAT

FDA SRS

2V8VCY004E

PubChem

6733

ChemSpider

6477.0

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-ISOVALERYL-1,3-INDANEDIONE

Structure

Physicochemical Descriptors

Cross References