CAS RN: 1166843-68-0
5(6)-Carboxy-Hexachlorofluorescein
Product Availability
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2 package records2 with current stock1 grade group
- Product code: LINC900414
1166843-68-0 / 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
5(6)-Carboxy-Hexachlorofluorescein | MFCD31629689 | 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
Basic Information
CAS
1166843-68-0
Multi CAS
No
Molecular Formula
C42H12Cl12O14
Molecular Weight
1166.000000
Exact Mass
1165.640087
SMILES
C1=C(C(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Cl)O)Cl)Cl)O)Cl)Cl)C(=O)O.C1=C(C(=C2C(=C1Cl)C3(C4=CC(=C(C(=C4OC5=C(C(=C(C=C53)Cl)O)Cl)Cl)O)Cl)OC2=O)Cl)C(=O)O
InChI
InChI=1S/2C21H6Cl6O7/c22-7-1-4(19(30)31)12(25)10-11(7)21(34-20(10)32)5-2-8(23)15(28)13(26)17(5)33-18-6(21)3-9(24)16(29)14(18)27;22-7-1-4(19(30)31)12(25)11-10(7)20(32)34-21(11)5-2-8(23)15(28)13(26)17(5)33-18-6(21)3-9(24)16(29)14(18)27/h2*1-3,28-29H,(H,30,31)
InChIKey
IDBQIFUYJRVHOD-UHFFFAOYSA-N
Synonyms
5(6)-Carboxy-Hexachlorofluorescein
MFCD31629689
2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
C42H12Cl12O14
AKOS037652410
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
36
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
12
H-bond donors
6
Molar refractivity
250.09
TPSA
226.58
LogP / Solubility
WLOGP
14.57
MLOGP
12.94
XLogP3
14.57
Consensus LogP
14.03
Log S (ESOL)
-16.51
Class (ESOL)
Insoluble
Log S (Ali)
-19.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.51
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5
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