EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID10916461

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID10916461


InChI Key	PWDUULHZZKYTHG-UHFFFAOYSA-N
Smiles	[Cl-].O=C(NCCC[N+](C)(CC=1C=CC=CC1)CCO)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C31H56N2O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31(35)32-25-21-26-33(2,27-28-34)29-30-22-18-17-19-23-30;/h17-19,22-23,34H,3-16,20-21,24-29H2,1-2H3;1H

InChI Key

PWDUULHZZKYTHG-UHFFFAOYSA-N

Smiles

[Cl-].O=C(NCCC[N+](C)(CC=1C=CC=CC1)CCO)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C31H56N2O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31(35)32-25-21-26-33(2,27-28-34)29-30-22-18-17-19-23-30;/h17-19,22-23,34H,3-16,20-21,24-29H2,1-2H3;1H

Property Name	Value
Molecular Formula	C31H57N2O2
Molecular Weight	524.41
AlogP	7.46
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	24.0
Polar Surface Area	55.65
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C31H57N2O2

Molecular Weight

524.41

AlogP

7.46

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

24.0

Polar Surface Area

55.65

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	94108-36-8
NORMAN SUSDAT
PubChem	21149785

Resources

Reference

CAS NUMBER

94108-36-8

NORMAN SUSDAT

PubChem

21149785

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZYL(2-HYDROXYETHYL)METHYL[3-[(1-OXOOCTADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References