EcoDrugPlus


Keyword(s):	Human Metabolites ; Surfactants
Molecule Category	Free-form
UNII	K9BB0L32CH
EPA CompTox	DTXSID10167032

Keyword(s):

Human Metabolites ; Surfactants

Molecule Category

Free-form

UNII

K9BB0L32CH

EPA CompTox

DTXSID10167032


InChI Key	JLPWQEHTPOFCPG-UHFFFAOYSA-N
Smiles	N(C)C(NC(N)=N)=N
InChI	InChI=1S/C3H9N5/c1-7-3(6)8-2(4)5/h1H3,(H6,4,5,6,7,8)

InChI Key

JLPWQEHTPOFCPG-UHFFFAOYSA-N

Smiles

N(C)C(NC(N)=N)=N

InChI

InChI=1S/C3H9N5/c1-7-3(6)8-2(4)5/h1H3,(H6,4,5,6,7,8)

Property Name	Value
Molecular Formula	C3H9N5
Molecular Weight	115.09
AlogP	-1.38
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	5.0
Polar Surface Area	97.78
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C3H9N5

Molecular Weight

115.09

AlogP

-1.38

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

5.0

Polar Surface Area

97.78

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	1609-00-3
NORMAN SUSDAT
FDA SRS	K9BB0L32CH
PubChem	15486
ChemSpider	14733.0

Resources

Reference

CAS NUMBER

1609-00-3

NORMAN SUSDAT

FDA SRS

K9BB0L32CH

PubChem

15486

ChemSpider

14733.0

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

1-METHYLBIGUANIDE

Structure

Physicochemical Descriptors

Cross References