EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5GSU45W6R9
EPA CompTox	DTXSID70240017

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5GSU45W6R9

EPA CompTox

DTXSID70240017


InChI Key	GVBDDZNAFQDZPW-UHFFFAOYSA-N
Smiles	OCC(COC(=O)CCN1CC1)(COC(=O)C=C)COC(=O)C=C
InChI	InChI=1S/C16H23NO7/c1-3-13(19)22-10-16(9-18,11-23-14(20)4-2)12-24-15(21)5-6-17-7-8-17/h3-4,18H,1-2,5-12H2

InChI Key

GVBDDZNAFQDZPW-UHFFFAOYSA-N

Smiles

OCC(COC(=O)CCN1CC1)(COC(=O)C=C)COC(=O)C=C

InChI

InChI=1S/C16H23NO7/c1-3-13(19)22-10-16(9-18,11-23-14(20)4-2)12-24-15(21)5-6-17-7-8-17/h3-4,18H,1-2,5-12H2

Property Name	Value
Molecular Formula	C16H23N1O7
Molecular Weight	341.15
AlogP	-0.33
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	102.14
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H23N1O7

Molecular Weight

341.15

AlogP

-0.33

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

102.14

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	93965-20-9
NORMAN SUSDAT
FDA SRS	5GSU45W6R9
PubChem	44147936
ChemSpider	21166348.0

Resources

Reference

CAS NUMBER

93965-20-9

NORMAN SUSDAT

FDA SRS

5GSU45W6R9

PubChem

44147936

ChemSpider

21166348.0

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

3-HYDROXY-2,2-BIS(((1-OXOALLYL)OXY)METHYL)PROPYL AZIRIDINE-1-PROPIONATE

Structure

Physicochemical Descriptors

Cross References