EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BGA72FWA72
EPA CompTox	DTXSID70594926

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BGA72FWA72

EPA CompTox

DTXSID70594926


InChI Key	RRVYBZOPLAEEFE-UHFFFAOYSA-N
Smiles	CC1OCCC(S1)(C)C
InChI	InChI=1S/C7H14OS/c1-6-8-5-4-7(2,3)9-6/h6H,4-5H2,1-3H3

InChI Key

RRVYBZOPLAEEFE-UHFFFAOYSA-N

Smiles

CC1OCCC(S1)(C)C

InChI

InChI=1S/C7H14OS/c1-6-8-5-4-7(2,3)9-6/h6H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C7H14O1S1
Molecular Weight	146.08
AlogP	2.26
Hydrogen Bond Acceptor	2.0
Polar Surface Area	9.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H14O1S1

Molecular Weight

146.08

AlogP

2.26

Hydrogen Bond Acceptor

2.0

Polar Surface Area

9.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	72472-02-7
NORMAN SUSDAT
FDA SRS	BGA72FWA72

Resources

Reference

CAS NUMBER

72472-02-7

NORMAN SUSDAT

FDA SRS

BGA72FWA72

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

2,4,4-TRIMETHYL-1,3-OXATHIANE

Structure

Physicochemical Descriptors

Cross References