EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	50YXD1YX7G
EPA CompTox	DTXSID10884136

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

50YXD1YX7G

EPA CompTox

DTXSID10884136


InChI Key	IUHDTQIYNQQIBP-UHFFFAOYSA-M
Smiles	[Cl-].C=1C=CC(=CC1)C[N+](C)(C)CC
InChI	InChI=1/C11H18N.ClH/c1-4-12(2,3)10-11-8-6-5-7-9-11;/h5-9H,4,10H2,1-3H3;1H/q+1;/p-1

InChI Key

IUHDTQIYNQQIBP-UHFFFAOYSA-M

Smiles

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

InChI

InChI=1/C11H18N.ClH/c1-4-12(2,3)10-11-8-6-5-7-9-11;/h5-9H,4,10H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C11H18N
Molecular Weight	199.11
AlogP	-0.71
Number of Rotational Bond	3.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H18N

Molecular Weight

199.11

AlogP

-0.71

Number of Rotational Bond

3.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5197-80-8
NORMAN SUSDAT
FDA SRS	50YXD1YX7G
PubChem	78872

Resources

Reference

CAS NUMBER

5197-80-8

NORMAN SUSDAT

FDA SRS

50YXD1YX7G

PubChem

78872

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

BENZYLETHYLDIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References