EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9843SCY7C9
EPA CompTox	DTXSID9059414

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9843SCY7C9

EPA CompTox

DTXSID9059414


InChI Key	YWWSWEIXJXYQJB-UHFFFAOYSA-N
Smiles	CC[NH2+]C/C=C/C[NH2+]CC
InChI	InChI=1S/C8H18N2/c1-3-9-7-5-6-8-10-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/b6-5+

InChI Key

YWWSWEIXJXYQJB-UHFFFAOYSA-N

Smiles

CC[NH2+]C/C=C/C[NH2+]CC

InChI

InChI=1S/C8H18N2/c1-3-9-7-5-6-8-10-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/b6-5+

Property Name	Value
Molecular Formula	C8H18N2
Molecular Weight	142.15
AlogP	0.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	24.06
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H18N2

Molecular Weight

142.15

AlogP

0.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

24.06

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	109296-20-0
NORMAN SUSDAT
FDA SRS	9843SCY7C9
PubChem	78948
ChemSpider	71281.0

Resources

Reference

CAS NUMBER

109296-20-0

NORMAN SUSDAT

FDA SRS

9843SCY7C9

PubChem

78948

ChemSpider

71281.0

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...

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

Last update: Monday, 3 November 2025

2-BUTENE-1,4-DIAMINE, N,N'-DIETHYL-

Structure

Physicochemical Descriptors

Cross References