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CAS 1024-57-3 Heptachlor expoxide isomer B solution, 100μg/mL, U(%)=4 in petroleum ether molecular structure lightbox
CAS RN: 1024-57-3

Heptachlor expoxide isomer B solution, 100μg/mL, U(%)=4 in petroleum ether

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Batchno.20251204 1ml In stock Shanghai Inquiry
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Batchno.20251209 1ml In stock Shanghai, Shandong, Guangdong Inquiry
  • Product code: LINH811306
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1024-57-3 / (1S,2R,3S,5S,6R,7S,8R)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene

Epoxyheptachlor | HEPTACHLOR EPOXIDE | Velsicol 53-CS-17

Standard CAS: 1024-57-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1024-57-3
Multi CAS
Yes
Molecular Formula
C10H5Cl7O
Molecular Weight
389.300000
Exact Mass
387.813059
SMILES
[C@@H]12[C@@H]([C@H]([C@@H]3[C@H]1O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4-,5+,8+,9-/m0/s1
InChIKey
ZXFXBSWRVIQKOD-UOFFAGTMSA-N
Synonyms
Epoxyheptachlor HEPTACHLOR EPOXIDE Velsicol 53-CS-17 055UWF6R6I ENT 25,584

Physical Properties

Melting Point
160-161.5 °C
Physical Description
Heptachlor epoxide appears as a degradation product of heptachlor that occurs in soil and in or on crops when treatments with heptachlor, an insecticide, have been made. Forms readily upon exposing heptachlor to air. Crystalline solid
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this chemical from exposure to light, and store it in a freezer. (NTP, 1992) PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.8
H-bond acceptors
1
Molar refractivity
75.62
TPSA
12.53

LogP / Solubility

WLOGP
4.45
MLOGP
3.94
XLogP3
3.7
Consensus LogP
4.03
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301: Toxic if swallowed [Danger Acute toxicity, oral] H351: Suspected of causing cancer [Warning Carcinogenicity] H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P264, P270, P273, P280, P301+P316, P318, P319, P321, P330, P391, P405, and P501 P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501
DOT ID (UN/NA Number)
2761 2762 2995 2996

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