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6-Hydroxybentazon

CAT: 0804-HY-100052-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100052-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
6-Hydroxybentazon is a phase I metabolite of bentazone, and bentazone is a chemical for use in herbicides.
CAS Number
60374-42-7
Product Name Alternative
6-Hydroxybentazone
UNSPSC
12352005
Hazard Statement
H302, H313+H333, H317, H319, H412
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/6-Hydroxybentazon.html
Concentration
10mM
Purity
99.91
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
O=C1N(C(C)C)S(NC2=CC=C(O)C=C12)(=O)=O
Molecular Formula
C10H12N2O4S
Molecular Weight
256.28
Precautions
H302, H313+H333, H317, H319, H412
References & Citations
[1]Haack A.E., et al. Enhancement of Microsomal Bentazon 6-Hydroxylase and Cinnamic Acid 4-Hydroxylase Activities from Grain Sorghum Shoots. Pesticide Biochemistry and Physiology. Volume 50, Issue 1, September 1994, Pages 92-105.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

6-Hydroxybentazon
CAS Number60374-42-7
PubChem CID92361
IUPAC Name6-hydroxy-2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one
Molecular FormulaC10H12N2O4S
Molecular Weight256.28
XLogP2.4
Topological Polar Surface Area95.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity415
SMILES
CC(C)N1C(=O)C2=C(C=CC(=C2)O)NS1(=O)=O
InChI
InChI=1S/C10H12N2O4S/c1-6(2)12-10(14)8-5-7(13)3-4-9(8)11-17(12,15)16/h3-6,11,13H,1-2H3
InChIKey
PVKWIOBXPPFARA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Hydroxybentazon
CAS: 60374-42-7
CID: 92361
Formula: C10H12N2O4S
MW: 256.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.28
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass256.05177804
Monoisotopic Mass256.05177804
Topological Polar Surface Area95.1 Ų
Heavy Atom Count17
Formal Charge0
Complexity415
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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