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CAS 1058-92-0 Mordant Blue 13 molecular structure lightbox
CAS RN: 1058-92-0

Mordant Blue 13

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  • Product code: ICTA0584
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1058-92-0 / disodium;3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate

Eriochrome blue SE | 3-((5-Chloro-2-hydroxyphenyl)azo)-4,5-dihydroxy-2,7-naphthalenedisulfonic acid disodium salt | RefChem:137629

Standard CAS: 1058-92-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1058-92-0
Multi CAS
Yes
Molecular Formula
C16H9ClN2Na2O9S2
Molecular Weight
518.800000
Exact Mass
517.923339
SMILES
C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)O.[Na+].[Na+]
InChI
InChI=1S/C16H11ClN2O9S2.2Na/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22;;/h1-6,20-22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKey
LNXMADNIUWFTPP-UHFFFAOYSA-L
Synonyms
Eriochrome blue SE 3-((5-Chloro-2-hydroxyphenyl)azo)-4,5-dihydroxy-2,7-naphthalenedisulfonic acid disodium salt RefChem:137629 MORDANT BLUE 13 Plasmocorinth B

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
3
Molar refractivity
100.5
TPSA
199.81

LogP / Solubility

WLOGP
-3.16
MLOGP
-2.74
XLogP3
-3.16
Consensus LogP
-3.02
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.13

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 23 of 23 companies. For more detailed information, please visit ECHA C&L website. H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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