CAS RN: 1837-91-8
1,2,3,4,5,6-HEXABROMOCYCLOHEXANE
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- Product code: starshine_CAS1837-91-8
- Purity/Analytical Methods: >99.0%
1837-91-8 / 1,2,3,4,5,6-hexabromocyclohexane
Basic Information
CAS
1837-91-8
Multi CAS
No
Molecular Formula
C6H6Br6
Molecular Weight
557.500000
Exact Mass
557.550830
SMILES
C1(C(C(C(C(C1Br)Br)Br)Br)Br)Br
InChI
InChI=1S/C6H6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
InChIKey
QFQZKISCBJKVHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Molar refractivity
76.29
TPSA
0.0000
LogP / Solubility
WLOGP
4.58
MLOGP
4.07
XLogP3
5
Consensus LogP
4.55
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
Class (SILICOS-IT)
Insoluble
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)
-2.87
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
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
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- Product Code: starshine_CAS1838-73-9
- Purity/Analytical method: >99.0%
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