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CAS 1066-97-3 Ammonium O,O-dimethyl dithiophosphate molecular structure lightbox
CAS RN: 1066-97-3

Ammonium O,O-dimethyl dithiophosphate

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  • Product code: starshine_CAS1066-97-3
  • Purity/Analytical Methods: >99.0%
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1066-97-3 / azanium dimethoxy-sulfanylidene-sulfido-lambda5-phosphane

Ammonium O,O-dimethyl dithiophosphate | EINECS 213-922-5 | DTXSID00147661

Standard CAS: 1066-97-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1066-97-3
Multi CAS
Yes
Molecular Formula
C2H10NO2PS2
Molecular Weight
175.220000
Exact Mass
174.989058
SMILES
COP(=S)(OC)[S-].[NH4+]
InChI
InChI=1S/C2H7O2PS2.H3N/c1-3-5(6,7)4-2;/h1-2H3,(H,6,7);1H3
InChIKey
PPGORMGERPBFTJ-UHFFFAOYSA-N
Synonyms
Ammonium O,O-dimethyl dithiophosphate EINECS 213-922-5 DTXSID00147661 RefChem:557785 DTXCID0070152

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.65
TPSA
54.96

LogP / Solubility

WLOGP
1.43
MLOGP
1.25
XLogP3
1.43
Consensus LogP
1.37
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-2.78

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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