EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M8ATF0399X
EPA CompTox	DTXSID2071940

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M8ATF0399X

EPA CompTox

DTXSID2071940


InChI Key	AVPHZAHGVBYDBS-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCC1=NCCN1CCO
InChI	InChI=1S/C22H44N2O/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-23-17-18-24(22)19-20-25/h21,25H,3-20H2,1-2H3

InChI Key

AVPHZAHGVBYDBS-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCC1=NCCN1CCO

InChI

InChI=1S/C22H44N2O/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-23-17-18-24(22)19-20-25/h21,25H,3-20H2,1-2H3

Property Name	Value
Molecular Formula	C22H44N2O1
Molecular Weight	352.35
AlogP	5.81
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	35.83
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H44N2O1

Molecular Weight

352.35

AlogP

5.81

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

35.83

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	68966-38-1
NORMAN SUSDAT
FDA SRS	M8ATF0399X
PubChem	111973
ChemSpider	100397.0

Resources

Reference

CAS NUMBER

68966-38-1

NORMAN SUSDAT

FDA SRS

M8ATF0399X

PubChem

111973

ChemSpider

100397.0

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

1H-IMIDAZOLE-1-ETHANOL, 4,5-DIHYDRO-2-ISOHEPTADECYL-

Structure

Physicochemical Descriptors

Cross References