EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID90234291

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID90234291


InChI Key	CNDQYTXUVRPGMV-UHFFFAOYSA-M
Smiles	O=Cl(=O)(=O)[O-].OCC[N+](C)(C)CCCCCCCC
InChI	InChI=1/C12H28NO.ClHO4/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;2-1(3,4)5/h14H,4-12H2,1-3H3;(H,2,3,4,5)/q+1;/p-1

InChI Key

CNDQYTXUVRPGMV-UHFFFAOYSA-M

Smiles

O=Cl(=O)(=O)[O-].OCC[N+](C)(C)CCCCCCCC

InChI

InChI=1/C12H28NO.ClHO4/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;2-1(3,4)5/h14H,4-12H2,1-3H3;(H,2,3,4,5)/q+1;/p-1

Property Name	Value
Molecular Formula	C12H28NO
Molecular Weight	301.17
AlogP	-2.34
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	112.47
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H28NO

Molecular Weight

301.17

AlogP

-2.34

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

112.47

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85153-31-7
NORMAN SUSDAT
PubChem	21149622

Resources

Reference

CAS NUMBER

85153-31-7

NORMAN SUSDAT

PubChem

21149622

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, 23^rd March 2026

(2-HYDROXYETHYL)DIMETHYLOCTYLAMMONIUM PERCHLORATE

Structure

Physicochemical Descriptors

Cross References