EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70179050

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70179050


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	JXOAXKCHGMRTGL-UHFFFAOYSA-N
Smiles	CC(C)(C)SCC(=O)O
InChI	InChI=1S/C6H12O2S/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)

InChI Key

JXOAXKCHGMRTGL-UHFFFAOYSA-N

Smiles

CC(C)(C)SCC(=O)O

InChI

InChI=1S/C6H12O2S/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)

Property Name	Value
Molecular Formula	C6H12O2S1
Molecular Weight	148.06
AlogP	1.6
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H12O2S1

Molecular Weight

148.06

AlogP

1.6

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	24310-22-3
NORMAN SUSDAT
PubChem	90460
ChemSpider	81673.0

Resources

Reference

CAS NUMBER

24310-22-3

NORMAN SUSDAT

PubChem

90460

ChemSpider

81673.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

((1,1-DIMETHYLETHYL)THIO)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References