Basic information
- CAS
13593-03-8- Standard SMILES
CCOP(=S)(OCC)Oc1cnc2ccccc2n1- InChIKey
JYQUHIFYBATCCY-UHFFFAOYSA-N- Molecular formula
- C12H15N2O3PS
- Average molar mass
- 298.3 g/mol
- Monoisotopic mass
- 298.05410052
Overview
Quinalphos is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an acaricide, an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is functionally related to a quinoxalin-2-ol.
Names & identifiers
- Preferred name
- Quinalphos
- IUPAC
- diethoxy-quinoxalin-2-yloxy-sulfanylidene-λ5-phosphane
- English name
- Quinalphos
- Molecular formula
- C12H15N2O3PS
- Molecular weight
- 298.3
Names & synonyms
Show more names
Database identifiers
- CAS
13593-03-8- PubChem CID
- 26124
- DTXSID
DTXSID7024291- ChEMBL
CHEMBL1893890- ChEBI
CHEBI:8712- UNII
- 26S837727Y
- EC Number
- 237-031-6
- Nikkaji
- J8.128K
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 85.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 322
Experimental & physicochemical properties
Pesticides
Pesticides
Pesticide -> EPA IRIS
Insecticides
Active substance -> EU Pesticides database: Not approved
Pesticide
Pesticide (Quinalphos) -> USDA PDB
Collision Cross Section
162.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Pesticides]
165.1 Ų [M+H]+ [CCS Type: TW]
169.92 Ų [M+Na]+
162.45 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
Physicochemical properties
- Melting point
- 31.5 °C · 31.5°C
- Boiling point
- 142 °C · 142 °C
- Density
- 1.306 · 1.306±0.06 g/cm3(Predicted)
- vapor pressure
- 3.46 · 3.46×10-4 Pa (20 °C)
- Flash point
- 2 °C · 2 °C
- storage temp.
- 4 °C · APPROX 4°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- -1.05 · -1.05±0.30(Predicted)
- form
- Crystalline
- Water Solubility
- 17.8 mg · 17.8 mg l-1 (22-23 °C)
- BRN
- 754823 · 754823
- Henry's Law Constant
- 1.1 · 1.1×102 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- Stability
- Hygroscopic, Moisture sensitive
- Major Application
- agricultureenvironmental
- InChI
- 1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
- InChIKey
- JYQUHIFYBATCCY-UHFFFAOYSA-N
- SMILES
- CCOP(=S)(OCC)Oc1cnc2ccccc2n1
- CAS DataBase Reference
- 13593 · 13593-03-8(CAS DataBase Reference)
- EWG's Food Scores
- 3 · 3
- FDA UNII
- 26 S837727Y · 26S837727Y
- NIST Chemistry Reference
- Quinalphos(13593-03-8)
- EPA Substance Registry System
- Quinalphos (13593-03-8)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301-H312-H410
- Precautionary statements
- 264 · P264-P270-P280-P273-P301+P310-P330-P302+P352-P312-P362+P364-P391-P405-P501
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,N,Xn,F
- Risk Statements
- 21 · 21-25-50/53-51/53-36-20/21/22-11
- Safety Statements
- 22 · 22-36/37-45-60-61-26
- RIDADR
- 2783 · 2783
- WGK Germany
- 3 · 3
- RTECS
- 6125000 · TF6125000
- HazardClass
- 6.1 · 6.1(a)
- PackingGroup
- II
- HS Code
- 29339900 · 29339900
- Storage Class
- 6.1 A · 6.1A - Combustible, acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 1 InhalationAcute · Acute Tox. 1 InhalationAcute Tox. 2 OralAcute Tox. 3 DermalAquatic Acute 1Aquatic Chronic 1Eye Dam. 1
- Toxicity
- 50 · cat,LD50,oral,75mg/kg (75mg/kg),National Technical Information Service. Vol. OTS0555485,
Safety & regulation
GHS classification
GHS Classification
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P280, P301+P316, P302+P352, P317, P321, P330, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Danger
H300 (14.6%): Fatal if swallowed [Danger Acute toxicity, oral]
P203, P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P320, P321, P330, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Hazard information
DOT Hazard Classification
Quinalphos
Marine pollutant
Hazard Classes and Categories
Acute Tox. 2 (14.6%)
Acute toxicity - category 3
Acute toxicity (Oral) - Category 3
Self-reactive substances and mixtures - Type G
Acute Tox. 3 *
Toxicology
EPA IRIS Information
Quinalphos
5 x 10 ^-4 mg/kg-day
RAIS Toxicity Values
0.0005
IRIS Current
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
3.20e+01
4.10e+02
5.10e+00
2.00e-01
4.30e-02
5.00e-04
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
9.50e+01
1.20e+03
1.50e+01
2.00e-01
5.00e-04
Volatile
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- TF6125000
- ridadr
- 2783
- hs_code
- 29339900
- Toxicity
- cat,LD50,oral,75mg/kg (75mg/kg),National Technical Information Service. Vol. OTS0555485,
- risk_code
- 21-25-50/53-51/53-36-20/21/22-11
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- hazard_code
- T,N,Xn,F
- safety_code
- 22-36/37-45-60-61-26
- hazard_class
- 6.1(a)
- Storage Class
- 6.1A - Combustible, acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- Hazard statements
- H301-H312-H410
- Hazard Classifications
- Acute Tox. 1 InhalationAcute Tox. 2 OralAcute Tox. 3 DermalAquatic Acute 1Aquatic Chronic 1Eye Dam. 1
- Precautionary statements
- P264-P270-P280-P273-P301+P310-P330-P302+P352-P312-P362+P364-P391-P405-P501
Chemistry & industry
Pharmacology
Applications
UsesQuinalphos is used to control both chewing and sucking insects and mites in a large number of different crops.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers42 total
Additional notes
DefinitionChEBI: Quinalphos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is functionally related to a quinoxalin-2-ol.
Related reactions
No reaction records under the current filter.
Compound notes
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