EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	B7I54M7Z12
EPA CompTox	DTXSID70861761

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

B7I54M7Z12

EPA CompTox

DTXSID70861761


InChI Key	SEOAESNTVSJYIF-UHFFFAOYSA-N
Smiles	C[N+](C)(C)CC(C[N+](C)(C)C)O
InChI	InChI=1S/C9H24N2O/c1-10(2,3)7-9(12)8-11(4,5)6/h9,12H,7-8H2,1-6H3/q+2

InChI Key

SEOAESNTVSJYIF-UHFFFAOYSA-N

Smiles

C[N+](C)(C)CC(C[N+](C)(C)C)O

InChI

InChI=1S/C9H24N2O/c1-10(2,3)7-9(12)8-11(4,5)6/h9,12H,7-8H2,1-6H3/q+2

Property Name	Value
Molecular Formula	C9H24N2O+2
Molecular Weight	176.19
AlogP	-0.24
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H24N2O+2

Molecular Weight

176.19

AlogP

-0.24

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	45021-15-6
NORMAN SUSDAT
FDA SRS	B7I54M7Z12
PubChem	67159

Resources

Reference

CAS NUMBER

45021-15-6

NORMAN SUSDAT

FDA SRS

B7I54M7Z12

PubChem

67159

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3-PROPANEDIAMINIUM, 2-HYDROXY-N1,N1,N1,N3,N3,N3-HEXAMETHYL-, CHLORIDE

Structure

Physicochemical Descriptors

Cross References