EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	59BE59JEZD
EPA CompTox	DTXSID8041325

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

59BE59JEZD

EPA CompTox

DTXSID8041325


InChI Key	SXNLGWZJZFAJAR-UHFFFAOYNA-N
Smiles	CCCCCCSCCC(=O)OCC(O)CO
InChI	InChI=1S/C12H24O4S/c1-2-3-4-5-7-17-8-6-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3/t11-/m0/s1

InChI Key

SXNLGWZJZFAJAR-UHFFFAOYNA-N

Smiles

CCCCCCSCCC(=O)OCC(O)CO

InChI

InChI=1S/C12H24O4S/c1-2-3-4-5-7-17-8-6-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3/t11-/m0/s1

Property Name	Value
Molecular Formula	C12H24O4S1
Molecular Weight	264.14
AlogP	1.59
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	66.76
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H24O4S1

Molecular Weight

264.14

AlogP

1.59

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

66.76

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	67859-56-7
NORMAN SUSDAT
FDA SRS	59BE59JEZD
ChemSpider	4515084.0

Resources

Reference

CAS NUMBER

67859-56-7

NORMAN SUSDAT

FDA SRS

59BE59JEZD

ChemSpider

4515084.0

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

2,3-DIHYDROXYPROPYL 3-(HEXYLTHIO)PROPIONATE

Structure

Physicochemical Descriptors

Cross References