EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID6052825

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID6052825


InChI Key	NYRZVNFMNOUXFZ-UHFFFAOYSA-N
Smiles	[OH-].O=C(O)C[N+](C)(C)CCCNC(=O)CCCCCCC
InChI	InChI=1/C15H30N2O3.H2O/c1-4-5-6-7-8-10-14(18)16-11-9-12-17(2,3)13-15(19)20;/h4-13H2,1-3H3,(H-,16,18,19,20);1H2

InChI Key

NYRZVNFMNOUXFZ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C15H30N2O3.H2O/c1-4-5-6-7-8-10-14(18)16-11-9-12-17(2,3)13-15(19)20;/h4-13H2,1-3H3,(H-,16,18,19,20);1H2

Property Name	Value
Molecular Formula	C15H31N2O3
Molecular Weight	304.24
AlogP	0.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	104.22
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H31N2O3

Molecular Weight

304.24

AlogP

0.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

104.22

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	73772-46-0
NORMAN SUSDAT
PubChem	21125126

Resources

Reference

CAS NUMBER

73772-46-0

NORMAN SUSDAT

PubChem

21125126

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References