EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KHQ1Z14L8P
EPA CompTox	DTXSID8047133

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KHQ1Z14L8P

EPA CompTox

DTXSID8047133


InChI Key	YFSGRMONVCFYTC-UHFFFAOYNA-N
Smiles	CC1OC(C)C(=N1)C
InChI	InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3/t5-,6-/m1/s1

InChI Key

YFSGRMONVCFYTC-UHFFFAOYNA-N

Smiles

CC1OC(C)C(=N1)C

InChI

InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3/t5-,6-/m1/s1

Property Name	Value
Molecular Formula	C6H11N1O1
Molecular Weight	113.08
AlogP	1.21
Hydrogen Bond Acceptor	2.0
Polar Surface Area	21.59
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H11N1O1

Molecular Weight

113.08

AlogP

1.21

Hydrogen Bond Acceptor

2.0

Polar Surface Area

21.59

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	22694-96-8
NORMAN SUSDAT
FDA SRS	KHQ1Z14L8P
ChemSpider	29208.0

Resources

Reference

CAS NUMBER

22694-96-8

NORMAN SUSDAT

FDA SRS

KHQ1Z14L8P

ChemSpider

29208.0

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

2,4,5-TRIMETHYL-3-OXAZOLINE

Structure

Physicochemical Descriptors

Cross References