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CAS 123409-01-8 NAPHTHALENE-1,3,6-TRISULFONIC ACID TRISODIUM SALT HYDRATE molecular structure lightbox
CAS RN: 123409-01-8

NAPHTHALENE-1,3,6-TRISULFONIC ACID TRISODIUM SALT HYDRATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250211 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong 8-10 business days Inquiry
  • Product code: starshine_CAS123409-01-8
  • Purity/Analytical Methods: >99.0%
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123409-01-8 / trisodium;naphthalene-1,3,6-trisulfonate

Standard CAS: 123409-01-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123409-01-8
Multi CAS
No
Molecular Formula
C10H5Na3O9S3
Molecular Weight
434.300000
Exact Mass
433.878878
SMILES
C1=CC2=C(C=C(C=C2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C10H8O9S3.3Na.H2O/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19;;;;/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19);;;;1H2/q;3*+1;/p-3
InChIKey
XJQMXRPUYORHKQ-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Rotatable bonds
3
H-bond acceptors
9
Molar refractivity
67.84
TPSA
171.6

LogP / Solubility

WLOGP
-9.44
MLOGP
-8.28
XLogP3
-9.44
Consensus LogP
-9.05
Log S (ESOL)
3.31
Class (ESOL)
Highly soluble
Log S (Ali)
3.69
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.99
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)
-12.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
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 55 of 60 companies (only 8.3% companies provided GHS information). For more detailed information, please visit ECHA C&L website. H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
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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