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CAS 126121-35-5 TRIOCTYLDODECYL CITRATE molecular structure lightbox
CAS RN: 126121-35-5

TRIOCTYLDODECYL CITRATE

  • Product code: SSC-032402
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 126121-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

126121-35-5 / tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate

Standard CAS: 126121-35-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126121-35-5
Multi CAS
No
Molecular Formula
C66H128O7
Molecular Weight
1033.700000
Exact Mass
1032.966006
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CC(CC(=O)OCC(CCCCCCCC)CCCCCCCCCC)(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)O
InChI
InChI=1S/C66H128O7/c1-7-13-19-25-31-34-40-46-51-60(49-43-37-28-22-16-10-4)57-71-63(67)55-66(70,65(69)73-59-62(53-45-39-30-24-18-12-6)54-48-42-36-33-27-21-15-9-3)56-64(68)72-58-61(50-44-38-29-23-17-11-5)52-47-41-35-32-26-20-14-8-2/h60-62,70H,7-59H2,1-6H3
InChIKey
BIEMOBPNIWQLMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Fraction Csp3
0.95
Rotatable bonds
59
H-bond acceptors
7
H-bond donors
1
Molar refractivity
313.19
TPSA
99.13

LogP / Solubility

WLOGP
20.82
MLOGP
18.42
XLogP3
27.8
Consensus LogP
22.35
Log S (ESOL)
-15.47
Class (ESOL)
Insoluble
Log S (Ali)
-23.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-30.74
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
5.76

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
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (93.4%): 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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