EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y97J30G1VC
EPA CompTox	DTXSID40948876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y97J30G1VC

EPA CompTox

DTXSID40948876


InChI Key	BNYZYAWCGAEIKT-UHFFFAOYSA-N
Smiles	N=C(N)N(CC=C(C)C)CCCCN
InChI	InChI=1/C10H22N4/c1-9(2)5-8-14(10(12)13)7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13)

InChI Key

BNYZYAWCGAEIKT-UHFFFAOYSA-N

Smiles

N=C(N)N(CC=C(C)C)CCCCN

InChI

InChI=1/C10H22N4/c1-9(2)5-8-14(10(12)13)7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13)

Property Name	Value
Molecular Formula	C10H22N4
Molecular Weight	198.18
AlogP	0.89
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	79.13
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H22N4

Molecular Weight

198.18

AlogP

0.89

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

79.13

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	25978-54-5
NORMAN SUSDAT
FDA SRS	Y97J30G1VC
PubChem	117689

Resources

Reference

CAS NUMBER

25978-54-5

NORMAN SUSDAT

FDA SRS

Y97J30G1VC

PubChem

117689

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

SPHEROPHYSINE

Structure

Physicochemical Descriptors

Cross References