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CAS 124-05-0 ETHYLENEBIS(CHLOROFORMATE) PURISS 98 molecular structure lightbox
CAS RN: 124-05-0

ETHYLENEBIS(CHLOROFORMATE) PURISS 98

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  • Product code: starshine_CAS124-05-0
  • Purity/Analytical Methods: >99.0%
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124-05-0 / 2-carbonochloridoyloxyethyl carbonochloridate

Standard CAS: 124-05-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
124-05-0
Multi CAS
No
Molecular Formula
C4H4Cl2O4
Molecular Weight
186.970000
Exact Mass
185.948664
SMILES
C(COC(=O)Cl)OC(=O)Cl
InChI
InChI=1S/C4H4Cl2O4/c5-3(7)9-1-2-10-4(6)8/h1-2H2
InChIKey
FMACOGSACRRIMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
34.4
TPSA
52.6

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
2.1
Consensus LogP
1.79
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

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