EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z0SPD4Z01X
EPA CompTox	DTXSID0061032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z0SPD4Z01X

EPA CompTox

DTXSID0061032


InChI Key	ORTYMGHCFWKXHO-UHFFFAOYSA-N
Smiles	CCC1(CC)COC(=O)NC1=O
InChI	InChI=1S/C8H13NO3/c1-3-8(4-2)5-12-7(11)9-6(8)10/h3-5H2,1-2H3,(H,9,10,11)

InChI Key

ORTYMGHCFWKXHO-UHFFFAOYSA-N

Smiles

CCC1(CC)COC(=O)NC1=O

InChI

InChI=1S/C8H13NO3/c1-3-8(4-2)5-12-7(11)9-6(8)10/h3-5H2,1-2H3,(H,9,10,11)

Property Name	Value
Molecular Formula	C8H13N1O3
Molecular Weight	171.09
AlogP	1.9
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	58.89
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H13N1O3

Molecular Weight

171.09

AlogP

1.9

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

58.89

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	702-54-5
NORMAN SUSDAT
FDA SRS	Z0SPD4Z01X
PubChem	12798
ChemSpider	12271.0

Resources

Reference

CAS NUMBER

702-54-5

NORMAN SUSDAT

FDA SRS

Z0SPD4Z01X

PubChem

12798

ChemSpider

12271.0

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

DIETHADIONE

Structure

Physicochemical Descriptors

Cross References