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144095-27-2 molecular structure
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4-{[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-yl]oxy}-4-oxobutanoic acid

ChemBase ID: 170334
Molecular Formular: C14H10Cl6O4
Molecular Mass: 454.9448
Monoisotopic Mass: 451.87102488
SMILES and InChIs

SMILES:
C1(=C([C@@]2([C@@H]3[C@H]([C@@]1(C2(Cl)Cl)Cl)C=CC3OC(=O)CCC(=O)O)Cl)Cl)Cl
Canonical SMILES:
O=C(OC1C=C[C@@H]2[C@H]1[C@@]1(Cl)C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl)CCC(=O)O
InChI:
InChI=1S/C14H10Cl6O4/c15-10-11(16)13(18)9-5(12(10,17)14(13,19)20)1-2-6(9)24-8(23)4-3-7(21)22/h1-2,5-6,9H,3-4H2,(H,21,22)/t5-,6?,9-,12-,13-/m1/s1
InChIKey:
WTPNDFVLBUPONQ-QDMJUNFZSA-N

Cite this record

CBID:170334 http://www.chembase.cn/molecule-170334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-yl]oxy}-4-oxobutanoic acid
IUPAC Traditional name
4-{[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-yl]oxy}-4-oxobutanoic acid
Synonyms
Butanedioic Acid 1-(4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-inden-1-yl) Ester
1-Hydroxychlorodiene Hemisuccinate
CAS Number
144095-27-2
PubChem SID
164226244
PubChem CID
71748927

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H915000 external link Add to cart
PubChem 71748927 external link
Data Source Data ID Price
TRC
H915000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7363179  H Acceptors
H Donor LogD (pH = 5.5) 1.9319707 
LogD (pH = 7.4) 0.40521342  Log P 3.6956882 
Molar Refractivity 93.9233 cm3 Polarizability 36.71683 Å3
Polar Surface Area 63.6 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 - H915000 external link
Hapten suitable for conjugation to a carrier protein which is used for the production of antibodies in the detection of chlorinated cyclodiene insecticides in meat, fish and milk products.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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