Basic information
- CAS
6515-38-4- Standard SMILES
O=c1[nH]c(Cl)c(Cl)cc1Cl- InChIKey
WCYYAQFQZQEUEN-UHFFFAOYSA-N- Molecular formula
- C5H2Cl3NO
- Average molar mass
- 198.43 g/mol
- Monoisotopic mass
- 196.920197
Overview
3,5,6-trichloro-2-pyridinol is a hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a hydroxypyridine and a chloropyridine. It is a tautomer of a 3,5,6-trichloropyridine-2-one.
Names & identifiers
- Preferred name
- 3,5,6-Trichloro-2-pyridinol
- IUPAC
- 3,5,6-trichloro-1H-pyridin-2-one
- English name
- 3,5,6-Trichloro-2-pyridinol
- Molecular formula
- C5H2Cl3NO
- Molecular weight
- 198.43
Names & synonyms
3,5,6-TRICHLORO-2-PYRIDINOL6515-38-42-Hydroxy-3,5,6-trichloropyridine3,5,6-trichloro-1H-pyridin-2-one3,5,6-Trichloro-2(1H)-pyridinone2(1H)-Pyridinone, 3,5,6-trichloro-3,5,6-Trichloropyridine-2-olDTXSID7038317JS52YZJ84ADTXCID5018317CHEBI:143794RefChem:486474
Show more names
TCP6516-38-4PYRIDINOL3,5,6-TRICHLOROPYRIDINOLPCTTSpink33,5,6-Trichloro-Ethiprole, Pestanal
3,5,6-Trichloropyridin-2(1H)-one3,5,6-Trichloropyridin-2-ol3,5,6-Trichloro-2-hydroxypyridine3,5,6-Trichloro-2-pyridone3,5,6-trichloropyridine-2-one2,3,5-Trichloro-6-hydroxypyridineMFCD001302693,5,6 Trichloro 2-pyridinal
Database identifiers
- CAS
6515-38-4- PubChem CID
- 23017
- DTXSID
DTXSID7038317- ChEMBL
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 243
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP
3.21
2.27
Melting Point208 - 209 °C
Physical DescriptionSolid
Collision Cross Section
128.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7038317]
130.45 Ų [M+H]+
Physicochemical properties
- Melting point
- 328 · 328-330°C
- Boiling point
- 265 ℃ · 265℃
- Density
- 1.955 · 1.955
- refractive index
- 1.556 · 1.556
- Flash point
- 410 ℃ · 410℃
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (56.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 127 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Hazard Traits - Developmental Toxicity; Neurotoxicity
Commission Regulation No 844/2012
2(1H)-Pyridinone, 3,5,6-trichloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2(1H)-Pyridinone, 3,5,6-trichloro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
3,5,6-Trichloro-2-pyridinol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (56.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- rtecs
- UU7786700
- ridadr
- UN 3077
- hs_code
- 2933399990
- risk_code
- 22-41-51/53
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS09
- hazard_code
Chemistry & industry
Pharmacology
Metabolism/Metabolites3,5,6-Trichloro-2-pyridinol is a known human metabolite of Chlorpyrifos-oxon and Chlorpyrifos.
MeSH Pharmacological ClassificationPesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.
Cellular LocationsMembrane
Uses & manufacturing
Industry UsesIntermediate
Use Classification
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Transformation products
General Manufacturing InformationPesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Applications
UsesA metabolite of Chlorpyrifos (C425300).
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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