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1642-51-9 molecular structure
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3-{[dimethoxy(sulfanylidene)-λ5-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoic acid

ChemBase ID: 172479
Molecular Formular: C8H15O6PS2
Molecular Mass: 302.304861
Monoisotopic Mass: 302.00476683
SMILES and InChIs

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

Cite this record

CBID:172479 http://www.chembase.cn/molecule-172479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[dimethoxy(sulfanylidene)-λ5-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoic acid
IUPAC Traditional name
3-{[dimethoxy(sulfanylidene)-λ5-phosphanyl]sulfanyl}-4-ethoxy-4-oxobutanoic acid
Synonyms
2-[(Dimethoxyphosphinothioyl)thio]butanedioic Acid 1-Ethyl EsterMalathion β-Monocarboxylic Acid
O,O-Dimethyl S-(1-Carbethoxy-2-carboxy)ethyl Phosphorodithioate
S-[2-Carboxy-1-(ethoxycarbonyl)ethyl]O,O-di-methyl Phosphorodithioate
Malathion Monoacid
Malathion β-Monoacid
CAS Number
1642-51-9
PubChem SID
164228389
PubChem CID
3032927

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M111020 external link Add to cart
PubChem 3032927 external link
Data Source Data ID Price
TRC
M111020 external link Add to cart Please log in.
Data Source Data ID
PubChem 3032927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.354087  H Acceptors
H Donor LogD (pH = 5.5) 0.18048255 
LogD (pH = 7.4) -1.5683831  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 - M111020 external link
A major biodegradation product of Malathion (M111000).

REFERENCES

REFERENCES

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  • • 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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