EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P7H7MUQ5YT
EPA CompTox	DTXSID50159890

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P7H7MUQ5YT

EPA CompTox

DTXSID50159890


InChI Key	MZKKDCLSTQPJPX-UHFFFAOYSA-N
Smiles	CC(=O)CC1=NCCO1
InChI	InChI=1S/C6H9NO2/c1-5(8)4-6-7-2-3-9-6/h2-4H2,1H3

InChI Key

MZKKDCLSTQPJPX-UHFFFAOYSA-N

Smiles

CC(=O)CC1=NCCO1

InChI

InChI=1S/C6H9NO2/c1-5(8)4-6-7-2-3-9-6/h2-4H2,1H3

Property Name	Value
Molecular Formula	C6H9N1O2
Molecular Weight	127.06
AlogP	0.39
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.66
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H9N1O2

Molecular Weight

127.06

AlogP

0.39

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.66

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	13670-39-8
NORMAN SUSDAT
FDA SRS	P7H7MUQ5YT
PubChem	83642
ChemSpider	75466.0

Resources

Reference

CAS NUMBER

13670-39-8

NORMAN SUSDAT

FDA SRS

P7H7MUQ5YT

PubChem

83642

ChemSpider

75466.0

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

1-(4,5-DIHYDROOXAZOL-2-YL)ACETONE

Structure

Physicochemical Descriptors

Cross References