EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID30448890

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID30448890


InChI Key	BUVZVFMSZAEVFZ-UHFFFAOYSA-M
Smiles	OS([O-])(=O)=O.C[N+]1(CC#N)CCOCC1
InChI	InChI=1S/C7H13N2O/c1-9(3-2-8)4-6-10-7-5-9/h3-7H2,1H3/q+1

InChI Key

BUVZVFMSZAEVFZ-UHFFFAOYSA-M

Smiles

OS([O-])(=O)=O.C[N+]1(CC#N)CCOCC1

InChI

InChI=1S/C7H13N2O/c1-9(3-2-8)4-6-10-7-5-9/h3-7H2,1H3/q+1

Property Name	Value
Molecular Formula	C7H13N2O1
Molecular Weight	141.1
AlogP	-0.01
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	33.02
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H13N2O1

Molecular Weight

141.1

AlogP

-0.01

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

33.02

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	208538-34-5
NORMAN SUSDAT
PubChem	88010454
ChemSpider	9108782.0

Resources

Reference

CAS NUMBER

208538-34-5

NORMAN SUSDAT

PubChem

88010454

ChemSpider

9108782.0

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

MORPHOLINIUM, 4-(CYANOMETHYL)-4-METHYL-, SULFATE (1:1)

Structure

Physicochemical Descriptors

Cross References