EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9B83QSF8MM
EPA CompTox	DTXSID6070801

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9B83QSF8MM

EPA CompTox

DTXSID6070801


InChI Key	QBVJQXFEWRDCBR-UHFFFAOYSA-N
Smiles	CCC(CO)(CO)COC(=O)CCS
InChI	InChI=1S/C9H18O4S/c1-2-9(5-10,6-11)7-13-8(12)3-4-14/h10-11,14H,2-7H2,1H3

InChI Key

QBVJQXFEWRDCBR-UHFFFAOYSA-N

Smiles

CCC(CO)(CO)COC(=O)CCS

InChI

InChI=1S/C9H18O4S/c1-2-9(5-10,6-11)7-13-8(12)3-4-14/h10-11,14H,2-7H2,1H3

Property Name	Value
Molecular Formula	C9H18O4S1
Molecular Weight	222.09
AlogP	0.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	66.76
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H18O4S1

Molecular Weight

222.09

AlogP

0.23

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

66.76

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	67905-23-1
NORMAN SUSDAT
FDA SRS	9B83QSF8MM
PubChem	106030
ChemSpider	95522.0

Resources

Reference

CAS NUMBER

67905-23-1

NORMAN SUSDAT

FDA SRS

9B83QSF8MM

PubChem

106030

ChemSpider

95522.0

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

2,2-BIS(HYDROXYMETHYL)BUTYL 3-MERCAPTOPROPIONATE

Structure

Physicochemical Descriptors

Cross References