Doxantrazole
Basic information
- CAS
51762-95-9- Standard SMILES
O=C1c2ccccc2S(=O)(=O)c2cc(-c3nn[nH]n3)ccc21- InChIKey
VIDCTSLIEZMQRF-UHFFFAOYSA-N- Molecular formula
- C14H8N4O3S
- Average molar mass
- 312.31 g/mol
- Monoisotopic mass
- 312.0317113
Overview
structure
Names & identifiers
- Preferred name
- Doxantrazole
- IUPAC
- 10,10-dioxo-3-(2H-tetrazol-5-yl)thioxanthen-9-one
- English name
- 3-(1H-tetrazol-5-yl)-9H-thioxanthen-9-one 10,10-dioxide
- Molecular formula
- C14H8N4O3S
- Molecular weight
- 312.3
Names & synonyms
DOXANTRAZOLE51762-95-9U5Q9UW0HCHDTXSID701996923-(5-tetrazolyl)thioxanthone-10,10-dioxideNSC-311586BW-59CRefChem:135723DTXCID30122183257-397-010,10-dioxo-3-(2H-tetrazol-5-yl)thioxanthen-9-oneMLS003115914
Show more names
9H-Thioxanthen-9-one, 3-(2H-tetrazol-5-yl)-, 10,10-dioxide
NSC311586Doxantrol3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trioneEINECS 257-397-0UNII-U5Q9UW0HCH3-(1H-Tetrazol-5-yl)-9H-thioxanthen-9-one 10,10-dioxideNSC 311586Oprea1_382578
Database identifiers
- CAS
51762-95-9- PubChem CID
- 40119
- DTXSID
DTXSID70199692- ChEMBL
CHEMBL22336- UNII
- U5Q9UW0HCH
- EC Number
- 257-397-0
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 561
Physicochemical properties
- FDA UNII
- 5 Q9UW0HCH · U5Q9UW0HCH
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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