EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HB46KP7R5E
EPA CompTox	DTXSID4070908

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HB46KP7R5E

EPA CompTox

DTXSID4070908


InChI Key	XYKOFBRSFFWOSJ-UHFFFAOYSA-N
Smiles	CC(CN(C)C)CN(C)C
InChI	InChI=1S/C8H20N2/c1-8(6-9(2)3)7-10(4)5/h8H,6-7H2,1-5H3

InChI Key

XYKOFBRSFFWOSJ-UHFFFAOYSA-N

Smiles

CC(CN(C)C)CN(C)C

InChI

InChI=1S/C8H20N2/c1-8(6-9(2)3)7-10(4)5/h8H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C8H20N2
Molecular Weight	144.16
AlogP	0.75
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	6.48
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H20N2

Molecular Weight

144.16

AlogP

0.75

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

6.48

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	67952-96-9
NORMAN SUSDAT
FDA SRS	HB46KP7R5E
PubChem	106228
ChemSpider	95676.0

Resources

Reference

CAS NUMBER

67952-96-9

NORMAN SUSDAT

FDA SRS

HB46KP7R5E

PubChem

106228

ChemSpider

95676.0

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

1,3-PROPANEDIAMINE, N,N,N',N',2-PENTAMETHYL-

Structure

Physicochemical Descriptors

Cross References