EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9041283

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9041283


InChI Key	QGCUAFIULMNFPJ-UHFFFAOYSA-O
Smiles	CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O
InChI	InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)

InChI Key

QGCUAFIULMNFPJ-UHFFFAOYSA-O

Smiles

CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O

InChI

InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)

Property Name	Value
Molecular Formula	C21H43N2O3
Molecular Weight	370.32
AlogP	3.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	72.72
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H43N2O3

Molecular Weight

370.32

AlogP

3.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

72.72

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	59272-84-3
NORMAN SUSDAT
PubChem	100998
ChemSpider	91247.0

Resources

Reference

CAS NUMBER

59272-84-3

NORMAN SUSDAT

PubChem

100998

ChemSpider

91247.0

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-PROPANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXOTETRADECYL)AMINO]-, INNER SALT

Structure

Physicochemical Descriptors

Cross References