EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9Y5R4428VG
EPA CompTox	DTXSID90241142

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9Y5R4428VG

EPA CompTox

DTXSID90241142


InChI Key	PHVJAYGOLQGSCN-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)CC(=O)CC(C)C
InChI	InChI=1S/C13H24O2/c1-4-5-6-7-8-12(14)10-13(15)9-11(2)3/h11H,4-10H2,1-3H3

InChI Key

PHVJAYGOLQGSCN-UHFFFAOYSA-N

Smiles

CCCCCCC(=O)CC(=O)CC(C)C

InChI

InChI=1S/C13H24O2/c1-4-5-6-7-8-12(14)10-13(15)9-11(2)3/h11H,4-10H2,1-3H3

Property Name	Value
Molecular Formula	C13H24O2
Molecular Weight	212.18
AlogP	3.53
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	34.14
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H24O2

Molecular Weight

212.18

AlogP

3.53

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

34.14

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	94231-93-3
NORMAN SUSDAT
FDA SRS	9Y5R4428VG
PubChem	3024079
ChemSpider	2290090.0

Resources

Reference

CAS NUMBER

94231-93-3

NORMAN SUSDAT

FDA SRS

9Y5R4428VG

PubChem

3024079

ChemSpider

2290090.0

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-METHYLDODECANE-4,6-DIONE

Structure

Physicochemical Descriptors

Cross References