EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID60916850

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID60916850


InChI Key	ZMTPVMXQYQBZQJ-UHFFFAOYSA-M
Smiles	[Cl-].O=C(OCC[N+](C)(C)CC1=CC=C(C=C1)CCCCCCCCCCCC)C(=C)C
InChI	InChI=1/C27H46NO2.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-25-17-19-26(20-18-25)23-28(4,5)21-22-30-27(29)24(2)3;/h17-20H,2,6-16,21-23H2,1,3-5H3;1H/q+1;/p-1

InChI Key

ZMTPVMXQYQBZQJ-UHFFFAOYSA-M

Smiles

[Cl-].O=C(OCC[N+](C)(C)CC1=CC=C(C=C1)CCCCCCCCCCCC)C(=C)C

InChI

InChI=1/C27H46NO2.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-25-17-19-26(20-18-25)23-28(4,5)21-22-30-27(29)24(2)3;/h17-20H,2,6-16,21-23H2,1,3-5H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C27H46NO2
Molecular Weight	451.32
AlogP	3.85
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	26.3
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H46NO2

Molecular Weight

451.32

AlogP

3.85

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

26.3

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	93963-47-4
NORMAN SUSDAT
PubChem	3023098

Resources

Reference

CAS NUMBER

93963-47-4

NORMAN SUSDAT

PubChem

3023098

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...

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Last update: Monday, 3 November 2025

(P-DODECYLBENZYL)DIMETHYL[2-[(2-METHYL-1-OXOALLYL)OXY]ETHYL]AMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References