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CAS 1031-07-8 ENDOSULFAN SULFATE molecular structure lightbox
CAS RN: 1031-07-8

ENDOSULFAN SULFATE

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  • Product code: starshine_CAS1031-07-8
  • Purity/Analytical Methods: >99.0%
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1031-07-8 / 1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.02,8]dodec-10-ene 5,5-dioxide

ENDOSULFAN SULFATE | Endosulfan sulphate | DTXSID3037541

Standard CAS: 1031-07-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1031-07-8
Multi CAS
Yes
Molecular Formula
C9H6Cl6O4S
Molecular Weight
422.900000
Exact Mass
421.808846
SMILES
C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
InChIKey
AAPVQEMYVNZIOO-UHFFFAOYSA-N
Synonyms
ENDOSULFAN SULFATE Endosulfan sulphate DTXSID3037541 5-Norbornene-2,3-dimethanol, 1,4,5,6,7,7-hexachloro-, cyclic sulfate 6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3,3-dioxide

Physical Properties

Melting Point
358 °F (NTP, 1992) 181-182 °C
Physical Description
Endosulfan sulfate is a water solubility - Solid
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this chemical from exposure to light, and store it in a freezer. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.78
H-bond acceptors
4
Molar refractivity
78.14
TPSA
52.6

LogP / Solubility

WLOGP
3.36
MLOGP
2.98
XLogP3
3.7
Consensus LogP
3.35
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300+H310+H330 (74.4%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (97.4%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (74.4%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (74.4%): Fatal if inhaled [Danger Acute toxicity, inhalation] H400 (97.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501

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