EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y7QR253130
EPA CompTox	DTXSID00217671

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y7QR253130

EPA CompTox

DTXSID00217671


InChI Key	PHSPJQZRQAJPPF-UHFFFAOYSA-N
Smiles	CNCCC1=CN=CN1
InChI	InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)

InChI Key

PHSPJQZRQAJPPF-UHFFFAOYSA-N

Smiles

CNCCC1=CN=CN1

InChI

InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)

Property Name	Value
Molecular Formula	C6H11N3
Molecular Weight	125.1
AlogP	0.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	40.71
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H11N3

Molecular Weight

125.1

AlogP

0.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

40.71

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	673-50-7
NORMAN SUSDAT
FDA SRS	Y7QR253130
PubChem	912
ChemSpider	888.0

Resources

Reference

CAS NUMBER

673-50-7

NORMAN SUSDAT

FDA SRS

Y7QR253130

PubChem

912

ChemSpider

888.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

N-METHYLHISTAMINE

Structure

Physicochemical Descriptors

Cross References