EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID80891978

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID80891978


InChI Key	SWBUAJQBAUEDGM-UHFFFAOYSA-N
Smiles	[OH-].O=C(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCC
InChI	InChI=1/C17H34N2O3.H2O/c1-4-5-6-7-8-9-10-12-16(20)18-13-11-14-19(2,3)15-17(21)22;/h4-15H2,1-3H3,(H-,18,20,21,22);1H2

InChI Key

SWBUAJQBAUEDGM-UHFFFAOYSA-N

Smiles

[OH-].O=C(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCC

InChI

InChI=1/C17H34N2O3.H2O/c1-4-5-6-7-8-9-10-12-16(20)18-13-11-14-19(2,3)15-17(21)22;/h4-15H2,1-3H3,(H-,18,20,21,22);1H2

Property Name	Value
Molecular Formula	C17H35N2O3
Molecular Weight	332.27
AlogP	1.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	104.22
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H35N2O3

Molecular Weight

332.27

AlogP

1.48

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

104.22

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	73772-45-9
NORMAN SUSDAT
PubChem	21125125

Resources

Reference

CAS NUMBER

73772-45-9

NORMAN SUSDAT

PubChem

21125125

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

(CARBOXYMETHYL)DIMETHYL-3-[(1-OXODECYL)AMINO]PROPYLAMMONIUM HYDROXIDE

Structure

Physicochemical Descriptors

Cross References