EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2051635

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2051635


InChI Key	HLPUIYHSLAVSHY-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C
InChI	InChI=1S/C25H50O2/c1-23(2)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-27-24(26)25(3,4)5/h23H,6-22H2,1-5H3

InChI Key

HLPUIYHSLAVSHY-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C

InChI

InChI=1S/C25H50O2/c1-23(2)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-27-24(26)25(3,4)5/h23H,6-22H2,1-5H3

Property Name	Value
Molecular Formula	C25H50O2
Molecular Weight	382.38
AlogP	8.47
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	26.3
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H50O2

Molecular Weight

382.38

AlogP

8.47

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

26.3

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	125496-22-2
NORMAN SUSDAT
PubChem	178374
ChemSpider	155271.0

Resources

Reference

CAS NUMBER

125496-22-2

NORMAN SUSDAT

PubChem

178374

ChemSpider

155271.0

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

18-METHYLNONADECYL 2,2-DIMETHYLPROPANOATE

Structure

Physicochemical Descriptors

Cross References