EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80172678

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80172678


InChI Key	BMOMBHKAYGMGCR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC(=O)CC(=O)C
InChI	InChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23/h3-20H2,1-2H3

InChI Key

BMOMBHKAYGMGCR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOC(=O)CC(=O)C

InChI

InChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23/h3-20H2,1-2H3

Property Name	Value
Molecular Formula	C22H42O3
Molecular Weight	354.31
AlogP	6.77
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	19.0
Polar Surface Area	43.37
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H42O3

Molecular Weight

354.31

AlogP

6.77

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

19.0

Polar Surface Area

43.37

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	19150-71-1
NORMAN SUSDAT
PubChem	87943
ChemSpider	79340.0

Resources

Reference

CAS NUMBER

19150-71-1

NORMAN SUSDAT

PubChem

87943

ChemSpider

79340.0

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

OCTADECYL ACETOACETATE

Structure

Physicochemical Descriptors

Cross References