EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
UNII	VJZ168I98R
EPA CompTox	DTXSID4044400

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

UNII

VJZ168I98R

EPA CompTox

DTXSID4044400


InChI Key	JRMUNVKIHCOMHV-UHFFFAOYSA-M
Smiles	[Br-].CCCC[N+](CCCC)(CCCC)CCCC
InChI	InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1

InChI Key

JRMUNVKIHCOMHV-UHFFFAOYSA-M

Smiles

[Br-].CCCC[N+](CCCC)(CCCC)CCCC

InChI

InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C16H36BrN
Molecular Weight	321.2
AlogP	2.01
Number of Rotational Bond	12.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H36BrN

Molecular Weight

321.2

AlogP

2.01

Number of Rotational Bond

12.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1643-19-2
NORMAN SUSDAT
FDA SRS	VJZ168I98R

Resources

Reference

CAS NUMBER

1643-19-2

NORMAN SUSDAT

FDA SRS

VJZ168I98R

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

1-BUTANAMINIUM, N,N,N-TRIBUTYL-, BROMIDE (1:1)

Structure

Physicochemical Descriptors

Cross References