EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID60887475

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID60887475


InChI Key	YIJNRGGQSJNTGE-UHFFFAOYSA-M
Smiles	[Na+].O=C([O-])CCN1C=CN(CCO)C1CCCCCCC
InChI	InChI=1/C15H28N2O3.Na/c1-2-3-4-5-6-7-14-16(9-8-15(19)20)10-11-17(14)12-13-18;/h10-11,14,18H,2-9,12-13H2,1H3,(H,19,20);/q;+1/p-1

InChI Key

YIJNRGGQSJNTGE-UHFFFAOYSA-M

Smiles

[Na+].O=C([O-])CCN1C=CN(CCO)C1CCCCCCC

InChI

InChI=1/C15H28N2O3.Na/c1-2-3-4-5-6-7-14-16(9-8-15(19)20)10-11-17(14)12-13-18;/h10-11,14,18H,2-9,12-13H2,1H3,(H,19,20);/q;+1/p-1

Property Name	Value
Molecular Formula	C15H28N2O3
Molecular Weight	306.19
AlogP	-2.1
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	66.84
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H28N2O3

Molecular Weight

306.19

AlogP

-2.1

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

66.84

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	68630-95-5
NORMAN SUSDAT
PubChem	111344

Resources

Reference

CAS NUMBER

68630-95-5

NORMAN SUSDAT

PubChem

111344

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

SODIUM 2-HEPTYL-2,3-DIHYDRO-3-(2-HYDROXYETHYL)-1H-IMIDAZOLE-1-PROPIONATE

Structure

Physicochemical Descriptors

Cross References