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CAS 12768-78-4 Erio Green B molecular structure lightbox
CAS RN: 12768-78-4

Erio Green B

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Batchno.20250815 25g In stock Inquiry
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  • Product code: ICTA0687
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12768-78-4 / sodium 4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate

Standard CAS: 12768-78-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12768-78-4
Multi CAS
No
Molecular Formula
C31H33N2NaO6S2
Molecular Weight
616.700000
Exact Mass
616.167773
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C4C=CC(=CC4=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C31H34N2O6S2.Na/c1-5-32(6-2)25-13-9-22(10-14-25)31(23-11-15-26(16-12-23)33(7-3)8-4)30-21-28(41(37,38)39)20-24-19-27(40(34,35)36)17-18-29(24)30;/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39);/q;+1/p-1
InChIKey
UWGCNDBLFSEBDW-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.26
Rotatable bonds
9
H-bond acceptors
7
Molar refractivity
160.53
TPSA
120.65

LogP / Solubility

WLOGP
1.92
MLOGP
1.74
XLogP3
1.92
Consensus LogP
1.86
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2009 of 2011 companies (only < 0.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website. H412 (50%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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