EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5035RP211X
EPA CompTox	DTXSID001019793

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5035RP211X

EPA CompTox

DTXSID001019793


InChI Key	PBRQZDFWTQLQRQ-UHFFFAOYSA-N
Smiles	CCCC1CCOC(CCCCC)S1
InChI	InChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3

InChI Key

PBRQZDFWTQLQRQ-UHFFFAOYSA-N

Smiles

CCCC1CCOC(CCCCC)S1

InChI

InChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3

Property Name	Value
Molecular Formula	C12H24O1S1
Molecular Weight	216.15
AlogP	4.22
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	9.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H24O1S1

Molecular Weight

216.15

AlogP

4.22

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

9.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	59323-81-8
NORMAN SUSDAT
FDA SRS	5035RP211X

Resources

Reference

CAS NUMBER

59323-81-8

NORMAN SUSDAT

FDA SRS

5035RP211X

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

2-PENTYL-4-PROPYL-1,3-OXATHIANE

Structure

Physicochemical Descriptors

Cross References