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1190-29-0 molecular structure
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2-{[dimethoxy(sulfanylidene)-λ5-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoic acid

ChemBase ID: 172477
Molecular Formular: C8H15O6PS2
Molecular Mass: 302.304861
Monoisotopic Mass: 302.00476683
SMILES and InChIs

SMILES:
C(CC(=O)OCC)(SP(=S)(OC)OC)C(=O)O
Canonical SMILES:
CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC
InChI:
InChI=1S/C8H15O6PS2/c1-4-14-7(9)5-6(8(10)11)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,10,11)
InChIKey:
AJSJFDUIZFXAQY-UHFFFAOYSA-N

Cite this record

CBID:172477 http://www.chembase.cn/molecule-172477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[dimethoxy(sulfanylidene)-λ5-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoic acid
IUPAC Traditional name
2-{[dimethoxy(sulfanylidene)-λ5-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoic acid
Synonyms
2-[(Dimethoxyphosphinothioyl)thio]butanedioic Acid 4-Ethyl Ester
Malathion α-Monocarboxylic Acid
O,O-Dimethyl S-(1-carboxy-2-carbethoxy)ethyl Phosphorodithioate
Malathion α-Monoacid
CAS Number
1190-29-0
PubChem SID
164228387
PubChem CID
580760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M111015 external link Add to cart
PubChem 580760 external link
Data Source Data ID Price
TRC
M111015 external link Add to cart Please log in.
Data Source Data ID
PubChem 580760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1563363  H Acceptors
H Donor LogD (pH = 5.5) -0.005511646 
LogD (pH = 7.4) -1.708104  Log P 1.3545812 
Molar Refractivity 68.6646 cm3 Polarizability 28.085081 Å3
Polar Surface Area 82.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M111015 external link
A major biodegradation product of Malathion (M111000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kim, Y. et al.: Chemosphere, 60, 1349 (2005)
  • • Yoshii, K. et al.: J. Health Sci., 54, 535 (2005)
  • • Hayasaka, M. et al.: Jap. J. Forensic Toxicol., 12, 15 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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