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CAS 15905-32-5 Tetraiodofluorescein molecular structure lightbox
CAS RN: 15905-32-5

Tetraiodofluorescein

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  • Product code: ICTT0124
  • Purity/Analytical Methods: >95.0%(HPLC)
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15905-32-5 / 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one

Standard CAS: 15905-32-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
15905-32-5
Multi CAS
No
Molecular Formula
C20H8I4O5
Molecular Weight
835.900000
Exact Mass
835.655100
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I
InChI
InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
InChIKey
OALHHIHQOFIMEF-UHFFFAOYSA-N

Physical Properties

Melting Point
303 °C
Physical Description
NKRA; Water or Solvent Wet Solid Red powder or granules. Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.05
H-bond acceptors
5
H-bond donors
2
Molar refractivity
138.9
TPSA
75.99

LogP / Solubility

WLOGP
6.08
MLOGP
5.43
XLogP3
6
Consensus LogP
5.84
Log S (ESOL)
-9.31
Class (ESOL)
Insoluble
Log S (Ali)
-10.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.5

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
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 37 of 39 companies (only 5.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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