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CAS 12225-83-1 REACTIVE ORANGE 16 molecular structure lightbox
CAS RN: 12225-83-1

REACTIVE ORANGE 16

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Batchno.20250208 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS12225-83-1
  • Purity/Analytical Methods: >99.0%
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12225-83-1 / REACTIVE ORANGE 16

Standard CAS: 12225-83-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12225-83-1
Multi CAS
No
Molecular Formula
C20H19N3NaO11S3
Molecular Weight
596.600000
Exact Mass
596.007941
SMILES
CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC(=CC=C3)S(=O)(=O)CCOS(=O)(=O)O)O.[Na]
InChI
InChI=1S/C20H19N3O11S3.Na/c1-12(24)21-14-6-5-13-9-18(36(28,29)30)19(20(25)17(13)11-14)23-22-15-3-2-4-16(10-15)35(26,27)8-7-34-37(31,32)33;/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);
InChIKey
QWWBSSAMUCFSQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
4
Molar refractivity
135.66
TPSA
226.16

LogP / Solubility

WLOGP
2.38
MLOGP
2.14
XLogP3
2.38
Consensus LogP
2.3
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.67

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
4

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (97.2%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (95.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (29.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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