EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3BHD3HB94G
EPA CompTox	DTXSID10240016

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3BHD3HB94G

EPA CompTox

DTXSID10240016


InChI Key	DKODUJNNJQIUOC-UHFFFAOYSA-N
Smiles	CCC(COC(=O)CCN1CC1)(COC(=O)C=C)COC(=O)C=C
InChI	InChI=1S/C17H25NO6/c1-4-14(19)22-11-17(6-3,12-23-15(20)5-2)13-24-16(21)7-8-18-9-10-18/h4-5H,1-2,6-13H2,3H3

InChI Key

DKODUJNNJQIUOC-UHFFFAOYSA-N

Smiles

CCC(COC(=O)CCN1CC1)(COC(=O)C=C)COC(=O)C=C

InChI

InChI=1S/C17H25NO6/c1-4-14(19)22-11-17(6-3,12-23-15(20)5-2)13-24-16(21)7-8-18-9-10-18/h4-5H,1-2,6-13H2,3H3

Property Name	Value
Molecular Formula	C17H25N1O6
Molecular Weight	339.17
AlogP	1.09
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	12.0
Polar Surface Area	81.91
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H25N1O6

Molecular Weight

339.17

AlogP

1.09

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

12.0

Polar Surface Area

81.91

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	93965-18-5
NORMAN SUSDAT
FDA SRS	3BHD3HB94G
PubChem	44146535
ChemSpider	21166346.0

Resources

Reference

CAS NUMBER

93965-18-5

NORMAN SUSDAT

FDA SRS

3BHD3HB94G

PubChem

44146535

ChemSpider

21166346.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2,2-BIS(((1-OXOALLYL)OXY)METHYL)BUTYL AZIRIDINE-1-PROPIONATE

Structure

Physicochemical Descriptors

Cross References