EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X628QY2CZE
EPA CompTox	DTXSID6071950

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X628QY2CZE

EPA CompTox

DTXSID6071950


InChI Key	AMOZZGMWMYFPPT-UHFFFAOYSA-N
Smiles	O=C([O-])CC[NH+]1CCN(CCO)C1CCCCCC
InChI	InChI=1/C14H28N2O3/c1-2-3-4-5-6-13-15(8-7-14(18)19)9-10-16(13)11-12-17/h13,17H,2-12H2,1H3,(H,18,19)

InChI Key

AMOZZGMWMYFPPT-UHFFFAOYSA-N

Smiles

O=C([O-])CC[NH+]1CCN(CCO)C1CCCCCC

InChI

InChI=1/C14H28N2O3/c1-2-3-4-5-6-13-15(8-7-14(18)19)9-10-16(13)11-12-17/h13,17H,2-12H2,1H3,(H,18,19)

Property Name	Value
Molecular Formula	C14H28N2O3
Molecular Weight	272.21
AlogP	1.37
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	64.01
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H28N2O3

Molecular Weight

272.21

AlogP

1.37

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

64.01

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	68991-92-4
NORMAN SUSDAT
FDA SRS	X628QY2CZE

Resources

Reference

CAS NUMBER

68991-92-4

NORMAN SUSDAT

FDA SRS

X628QY2CZE

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-(2-CARBOXYLATOETHYL)-2-HEXYL-4,5-DIHYDRO-3-(2-HYDROXYETHYL)-1H-IMIDAZOLIUM

Structure

Physicochemical Descriptors

Cross References