EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID10965757

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID10965757


InChI Key	IWQBMGQYDRKEHS-UHFFFAOYSA-N
Smiles	O=C(NC(C)C[N+](C)(C)C)C(=C)C.O=S(=O)([O-])OC
InChI	InChI=1/C10H20N2O.CH4O4S/c1-8(2)10(13)11-9(3)7-12(4,5)6;1-5-6(2,3)4/h9H,1,7H2,2-6H3;1H3,(H,2,3,4)

InChI Key

IWQBMGQYDRKEHS-UHFFFAOYSA-N

Smiles

O=C(NC(C)C[N+](C)(C)C)C(=C)C.O=S(=O)([O-])OC

InChI

InChI=1/C10H20N2O.CH4O4S/c1-8(2)10(13)11-9(3)7-12(4,5)6;1-5-6(2,3)4/h9H,1,7H2,2-6H3;1H3,(H,2,3,4)

Property Name	Value
Molecular Formula	C10H21N2O
Molecular Weight	296.14
AlogP	-0.15
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	99.02
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H21N2O

Molecular Weight

296.14

AlogP

-0.15

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

99.02

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	51441-65-7
NORMAN SUSDAT
PubChem	3016666

Resources

Reference

CAS NUMBER

51441-65-7

NORMAN SUSDAT

PubChem

3016666

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...

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Last update: Monday, 3 November 2025

TRIMETHYL[2-[(2-METHYL-1-OXOALLYL)AMINO]PROPYL]AMMONIUM METHYL SULPHATE

Structure

Physicochemical Descriptors

Cross References