CAS RN: 959-98-8
α-Endosulfan solution, 100μg/ml,u=3%
Product Availability
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3 package records3 with current stock3 grade groups
- Product code: LINE809121
959-98-8 / (1R,2S,8R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide
Basic Information
CAS
959-98-8
Multi CAS
Yes
Molecular Formula
C9H6CL6O3S
Molecular Weight
406.900000
Exact Mass
405.813931
InChI
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19?
InChIKey
RDYMFSUJUZBWLH-AZVNHNRSSA-N
Physical Properties
Melting Point
226 to 230 °F (NTP, 1992)
Physical Description
Alpha - endosulfan appears as brown crystals. (NTP, 1992)
Technical product: Light to dark brown solid; Formulated as liquid emulsifiable concentrate and wettable powder; [Reference #1] White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.78
H-bond acceptors
3
Molar refractivity
77.36
TPSA
35.53
LogP / Solubility
WLOGP
3.69
MLOGP
3.27
XLogP3
3.8
Consensus LogP
3.59
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
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)
-2.58
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
5.5
