EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XPS9Q0ZPYZ
EPA CompTox	DTXSID3062572

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XPS9Q0ZPYZ

EPA CompTox

DTXSID3062572


InChI Key	NPKLJZUIYWRNMV-UHFFFAOYSA-O
Smiles	CCCCCCCCCC[N+](C)(C)CC([O-])=O
InChI	InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-12-15(2,3)13-14(16)17/h4-13H2,1-3H3

InChI Key

NPKLJZUIYWRNMV-UHFFFAOYSA-O

Smiles

CCCCCCCCCC[N+](C)(C)CC([O-])=O

InChI

InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-12-15(2,3)13-14(16)17/h4-13H2,1-3H3

Property Name	Value
Molecular Formula	C14H30N1O2
Molecular Weight	243.22
AlogP	1.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	40.13
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H30N1O2

Molecular Weight

243.22

AlogP

1.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

40.13

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2644-45-3
NORMAN SUSDAT
FDA SRS	XPS9Q0ZPYZ
PubChem	75845
ChemSpider	68354.0

Resources

Reference

CAS NUMBER

2644-45-3

NORMAN SUSDAT

FDA SRS

XPS9Q0ZPYZ

PubChem

75845

ChemSpider

68354.0

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...

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Last update: Monday, 3 November 2025

1-DECANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-, INNER SALT

Structure

Physicochemical Descriptors

Cross References