EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y60Z74U51E
EPA CompTox	DTXSID70195033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y60Z74U51E

EPA CompTox

DTXSID70195033


InChI Key	LPVCCSSTZWTHFO-UHFFFAOYSA-N
Smiles	[Cl-].C[NH+](C)CCOC(=O)N
InChI	InChI=1S/C5H12N2O2/c1-7(2)3-4-9-5(6)8/h3-4H2,1-2H3,(H2,6,8)

InChI Key

LPVCCSSTZWTHFO-UHFFFAOYSA-N

Smiles

[Cl-].C[NH+](C)CCOC(=O)N

InChI

InChI=1S/C5H12N2O2/c1-7(2)3-4-9-5(6)8/h3-4H2,1-2H3,(H2,6,8)

Property Name	Value
Molecular Formula	C5H12N2O2
Molecular Weight	132.09
AlogP	0.06
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	56.55
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H12N2O2

Molecular Weight

132.09

AlogP

0.06

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

56.55

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	4220-32-0
NORMAN SUSDAT
FDA SRS	Y60Z74U51E
PubChem	48131
ChemSpider	43786.0

Resources

Reference

CAS NUMBER

4220-32-0

NORMAN SUSDAT

FDA SRS

Y60Z74U51E

PubChem

48131

ChemSpider

43786.0

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-DEMETHYLCARBACHOL

Structure

Physicochemical Descriptors

Cross References