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CAS 130-37-0 Menadione sodium bisulfite, 分析对照品 molecular structure lightbox
CAS RN: 130-37-0

Menadione sodium bisulfite, 分析对照品

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130-37-0 / sodium 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate

Standard CAS: 130-37-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
130-37-0
Multi CAS
No
Molecular Formula
C11H9NaO5S
Molecular Weight
276.240000
Exact Mass
276.006839
SMILES
CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKey
XDPFHGWVCTXHDX-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
57.82
TPSA
91.34

LogP / Solubility

WLOGP
-2.24
MLOGP
-1.96
XLogP3
-2.24
Consensus LogP
-2.15
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.21
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.28
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.99

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
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315: Causes skin irritation [Warning Skin corrosion/irritation] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H315 (99.6%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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