CAS RN: 12645-31-7
2-Ethylhexyl Phosphate (Mono- and Di- Ester mixture)
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: ICTP0261
12645-31-7 / 2-ethylhexan-1-ol;phosphoric acid
Basic Information
CAS
12645-31-7
Multi CAS
No
Molecular Formula
C8H21O5P
Molecular Weight
228.220000
Exact Mass
228.112661
SMILES
CCCCC(CC)CO.OP(=O)(O)O
InChI
InChI=1S/C8H18O.H3O4P/c1-3-5-6-8(4-2)7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;(H3,1,2,3,4)
InChIKey
FZQYZMODYSBPES-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid; Liquid, Other Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
4
Molar refractivity
54.65
TPSA
97.99
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
1.27
Consensus LogP
1.22
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (37.8%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (95.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (64.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501
