EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Y81J9YG1G
EPA CompTox	DTXSID8068886

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Y81J9YG1G

EPA CompTox

DTXSID8068886


InChI Key	SDRFPOFMNGISHT-UHFFFAOYSA-N
Smiles	CCCc1nc(C)c(C)o1
InChI	InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3

InChI Key

SDRFPOFMNGISHT-UHFFFAOYSA-N

Smiles

CCCc1nc(C)c(C)o1

InChI

InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3

Property Name	Value
Molecular Formula	C8H13N1O1
Molecular Weight	139.1
AlogP	2.24
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.03
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H13N1O1

Molecular Weight

139.1

AlogP

2.24

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.03

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	53833-32-2
NORMAN SUSDAT
FDA SRS	2Y81J9YG1G
PubChem	104620
ChemSpider	94452.0

Resources

Reference

CAS NUMBER

53833-32-2

NORMAN SUSDAT

FDA SRS

2Y81J9YG1G

PubChem

104620

ChemSpider

94452.0

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...

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Last update: Monday, 3 November 2025

OXAZOLE, 4,5-DIMETHYL-2-PROPYL-

Structure

Physicochemical Descriptors

Cross References