EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PL4K8GV3K4
EPA CompTox	DTXSID10167754

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PL4K8GV3K4

EPA CompTox

DTXSID10167754


InChI Key	IKYDDBGYKFPTGF-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=O)CC(=O)C
InChI	InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-10H2,1-2H3

InChI Key

IKYDDBGYKFPTGF-UHFFFAOYSA-N

Smiles

CCCCCCCCOC(=O)CC(=O)C

InChI

InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-10H2,1-2H3

Property Name	Value
Molecular Formula	C12H22O3
Molecular Weight	214.16
AlogP	2.87
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	43.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H22O3

Molecular Weight

214.16

AlogP

2.87

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

43.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	16436-00-3
NORMAN SUSDAT
FDA SRS	PL4K8GV3K4
PubChem	85418
ChemSpider	77036.0

Resources

Reference

CAS NUMBER

16436-00-3

NORMAN SUSDAT

FDA SRS

PL4K8GV3K4

PubChem

85418

ChemSpider

77036.0

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

OCTYL ACETOACETATE

Structure

Physicochemical Descriptors

Cross References