EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20885412

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20885412


InChI Key	WPNICNOCPSBYTR-UHFFFAOYSA-N
Smiles	OC(C)CN(CCCCCCCCCCCCCCCCCC)CC(O)C
InChI	InChI=1/C24H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h23-24,26-27H,4-22H2,1-3H3

InChI Key

WPNICNOCPSBYTR-UHFFFAOYSA-N

Smiles

OC(C)CN(CCCCCCCCCCCCCCCCCC)CC(O)C

InChI

InChI=1/C24H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h23-24,26-27H,4-22H2,1-3H3

Property Name	Value
Molecular Formula	C24H51NO2
Molecular Weight	385.39
AlogP	6.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	43.7
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H51NO2

Molecular Weight

385.39

AlogP

6.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

43.7

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	28137-64-6
NORMAN SUSDAT
PubChem	119875

Resources

Reference

CAS NUMBER

28137-64-6

NORMAN SUSDAT

PubChem

119875

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

1,1'-(OCTADECYLIMINO)DIPROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References