EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NLG753K1UI
EPA CompTox	DTXSID20192471

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NLG753K1UI

EPA CompTox

DTXSID20192471


InChI Key	QKLTUZKTQSIWKO-UHFFFAOYSA-N
Smiles	CCOC(=O)CCCCC(=O)c1c(C)[nH]c(=O)[nH]1
InChI	InChI=1S/C12H18N2O4/c1-3-18-10(16)7-5-4-6-9(15)11-8(2)13-12(17)14-11/h3-7H2,1-2H3,(H2,13,14,17)

InChI Key

QKLTUZKTQSIWKO-UHFFFAOYSA-N

Smiles

CCOC(=O)CCCCC(=O)c1c(C)[nH]c(=O)[nH]1

InChI

InChI=1S/C12H18N2O4/c1-3-18-10(16)7-5-4-6-9(15)11-8(2)13-12(17)14-11/h3-7H2,1-2H3,(H2,13,14,17)

Property Name	Value
Molecular Formula	C12H18N2O4
Molecular Weight	254.13
AlogP	1.73
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	92.28
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H18N2O4

Molecular Weight

254.13

AlogP

1.73

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

92.28

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	39215-52-6
NORMAN SUSDAT
FDA SRS	NLG753K1UI
PubChem	2166009
ChemSpider	1619844.0

Resources

Reference

CAS NUMBER

39215-52-6

NORMAN SUSDAT

FDA SRS

NLG753K1UI

PubChem

2166009

ChemSpider

1619844.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ETHYL 2,3-DIHYDRO-5-METHYL-EPSILON-2-DIOXO-1H-IMIDAZOLE-4-HEXANOATE

Structure

Physicochemical Descriptors

Cross References