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CAS 13560-92-4 Dechlorane 603 molecular structure lightbox
CAS RN: 13560-92-4

Dechlorane 603

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260422 10mg In stock Inquiry
Batchno.20260626 5mg Out of stock Inquiry
  • Product code: starshine_CAS13560-92-4
  • Purity/Analytical Methods: >99.0%
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13560-92-4 / 3,4,5,6,10,11,12,13,15,15,16,16-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene

Standard CAS: 13560-92-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13560-92-4
Multi CAS
No
Molecular Formula
C17H8Cl12
Molecular Weight
637.700000
Exact Mass
637.679982
SMILES
C1C2(C3C(C1(C(=C2Cl)Cl)Cl)C4C5C(C3C4(Cl)Cl)C6(C(=C(C5(C6(Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C17H8Cl12/c18-8-9(19)13(23)1-12(8,22)2-3(13)7-5-4(6(2)16(7,26)27)14(24)10(20)11(21)15(5,25)17(14,28)29/h2-7H,1H2
InChIKey
UMNZVNMWVZXNBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.76
Molar refractivity
126.23
TPSA
0.0000

LogP / Solubility

WLOGP
8.79
MLOGP
7.79
XLogP3
7.2
Consensus LogP
7.93
Log S (ESOL)
-9.33
Class (ESOL)
Insoluble
Log S (Ali)
-11.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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