Home > Compound List > Compound details
462-20-4 molecular structure
click picture or here to close

6,8-disulfanyloctanoic acid

ChemBase ID: 127035
Molecular Formular: C8H16O2S2
Molecular Mass: 208.34144
Monoisotopic Mass: 208.05917175
SMILES and InChIs

SMILES:
C(CCC(=O)O)CC(CCS)S
Canonical SMILES:
SCCC(CCCCC(=O)O)S
InChI:
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
InChIKey:
IZFHEQBZOYJLPK-UHFFFAOYSA-N

Cite this record

CBID:127035 http://www.chembase.cn/molecule-127035.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,8-disulfanyloctanoic acid
IUPAC Traditional name
dihydrolipoic acid
Synonyms
reduced lipoic acid
Dihydrolipoic acid
DHLA
Lipoic acid, reduced
(±)-6,8-二巯基辛酸
(±)-二氢硫辛酸
DL-6,8-硫辛酸,还原态
还原硫辛酸
CAS Number
462-20-4
MDL Number
MFCD00166974
PubChem SID
24900515
162221358
PubChem CID
421
CHEBI ID
18047
CHEMBL
225952
Chemspider ID
408
KEGG ID
C02147
MeSH Name
Dihydrolipoic+acid
Wikipedia Title
Dihydrolipoic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T8260 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9104905  H Acceptors
H Donor LogD (pH = 5.5) 1.5143276 
LogD (pH = 7.4) -0.2517312  Log P 2.2028031 
Molar Refractivity 55.9366 cm3 Polarizability 22.09833 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
liquid expand Show data source
RTECS
RH0525000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98% expand Show data source
Grade
analytical standard expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T8260 external link
包装
密封安瓿瓶装。
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T8260.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle