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CAS 115787-84-3 8-OCTANOYLOXYPYRENE-1,3,6-TRISULFONIC ACID TRISODIUM SALT molecular structure lightbox
CAS RN: 115787-84-3

8-OCTANOYLOXYPYRENE-1,3,6-TRISULFONIC ACID TRISODIUM SALT

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  • Product code: starshine_CAS115787-84-3
  • Purity/Analytical Methods: >99.0%
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115787-84-3 / trisodium;8-octanoyloxypyrene-1,3,6-trisulfonate

8-Octanoyloxypyrene-1,3,6-trisulfonic acid trisodium salt | RefChem:548322 | 635-012-0

Standard CAS: 115787-84-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115787-84-3
Multi CAS
Yes
Molecular Formula
C24H21Na3O11S3
Molecular Weight
650.600000
Exact Mass
649.993908
SMILES
CCCCCCCC(=O)OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C24H24O11S3.3Na/c1-2-3-4-5-6-7-22(25)35-18-12-19(36(26,27)28)15-10-11-17-21(38(32,33)34)13-20(37(29,30)31)16-9-8-14(18)23(15)24(16)17;;;/h8-13H,2-7H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34);;;/q;3*+1/p-3
InChIKey
RZVSWISDVXUSGY-UHFFFAOYSA-K
Synonyms
8-Octanoyloxypyrene-1,3,6-trisulfonic acid trisodium salt RefChem:548322 635-012-0 trisodium;8-octanoyloxypyrene-1,3,6-trisulfonate SCHEMBL455153

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
10
H-bond acceptors
11
Molar refractivity
133.05
TPSA
197.9

LogP / Solubility

WLOGP
-5.43
MLOGP
-4.72
XLogP3
-5.43
Consensus LogP
-5.19
Log S (ESOL)
-0.08
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
Class (SILICOS-IT)
Very 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)
-10.54

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
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
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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