EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20983609

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20983609


InChI Key	DDYHZEVGSWCEFC-UHFFFAOYSA-M
Smiles	[Cl-].OC(C)C[N+](C=CCCCCCCCCCCCCCCCC)(CC=1C=CC=CC1)CC(O)C
InChI	InChI=1/C31H56NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(26-29(2)33,27-30(3)34)28-31-23-20-19-21-24-31;/h19-25,29-30,33-34H,4-18,26-28H2,1-3H3;1H/q+1;/p-1

InChI Key

DDYHZEVGSWCEFC-UHFFFAOYSA-M

Smiles

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

InChI

InChI=1/C31H56NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(26-29(2)33,27-30(3)34)28-31-23-20-19-21-24-31;/h19-25,29-30,33-34H,4-18,26-28H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C31H56NO2
Molecular Weight	509.4
AlogP	5.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	40.46
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C31H56NO2

Molecular Weight

509.4

AlogP

5.15

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

40.46

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	65059-64-5
NORMAN SUSDAT
PubChem	53442117

Resources

Reference

CAS NUMBER

65059-64-5

NORMAN SUSDAT

PubChem

53442117

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

BENZYLBIS(2-HYDROXYPROPYL)OCTADECENYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References