EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QV5DAH3MSB
EPA CompTox	DTXSID30867168

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QV5DAH3MSB

EPA CompTox

DTXSID30867168


InChI Key	OPEHDFRKFVXKNP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCOC(=O)CC
InChI	InChI=1S/C23H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23(24)4-2/h3-22H2,1-2H3

InChI Key

OPEHDFRKFVXKNP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCOC(=O)CC

InChI

InChI=1S/C23H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23(24)4-2/h3-22H2,1-2H3

Property Name	Value
Molecular Formula	C23H46O2
Molecular Weight	354.35
AlogP	7.98
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	26.3
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C23H46O2

Molecular Weight

354.35

AlogP

7.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

26.3

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	65591-14-2
NORMAN SUSDAT
FDA SRS	QV5DAH3MSB
PubChem	94615
ChemSpider	85378.0

Resources

Reference

CAS NUMBER

65591-14-2

NORMAN SUSDAT

FDA SRS

QV5DAH3MSB

PubChem

94615

ChemSpider

85378.0

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

1-EICOSANOL, 1-PROPANOATE

Structure

Physicochemical Descriptors

Cross References