Basic information
- CAS
56507-37-0- Standard SMILES
CC(C)(C)c1n[nH]c(=O)n(N)c1=O- InChIKey
AHBXXEZLRFCZSF-UHFFFAOYSA-N- Molecular formula
- C7H12N4O2
- Average molar mass
- 184.2 g/mol
- Monoisotopic mass
- 184.09602564
Overview
Metribuzin-diketo is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butyl group at position 6. It is a metabolite of metribuzin. It has a role as a marine xenobiotic metabolite. It is a member of 1,2,4-triazines and a diketone.
Names & identifiers
- Preferred name
- Diketometribuzin
- IUPAC
- 4-amino-6-tert-butyl-2H-1,2,4-triazine-3,5-dione
- English name
- METRIBUZIN-DIKETO
- Molecular formula
- C7H12N4O2
- Molecular weight
- 184.2
Names & synonyms
56507-37-0DIKETOMETRIBUZIN1,2,4-Triazine-3,5(2H,4H)-dione, 4-amino-6-(1,1-dimethylethyl)-DTXSID9037616J720PX0KGEDTXCID7017616RefChem:587947METRIBUZIN-DIKETOMETRIBUZIN DK4-Amino-6-(tert-butyl)-1,2,4-triazine-3,5(2H,4H)-dione4-amino-6-tert-butyl-2H-1,2,4-triazine-3,5-dione4-Amino-6-tert-butyl-1,2,4-triazine-3,5(2H,4H)-dione
Show more names
Metribuzin Impurity 4METRIBUZIN DK STANDARDDesmethylthiometribuzinMetribuzin Diketo ImpurityMetribuzin-diketo in AcetonitrileMetribuzin-diketo 10 μg/mL in AcetonitrileLA15200700ALMetribuzin-diketo 10μg/mLin Aceto
4-amino-6-tert-butyl-3-hydroxy-1,2,4-triazin-5-oneDiketo-sencorMetribuzin-Dikmetribuzin TP1Diketo-MetribuzinM02 (diketo-metribuzin)UNII-J720PX0KGECHEMBL1902655
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 87.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 289
Experimental & physicochemical properties
Pesticides
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticides -> Transformation products
Pesticide degradation product
Collision Cross Section139.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9037616]
Physicochemical properties
- Melting point
- 167 · 167-168 °C
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- storage temp.
- 0 · 0-6°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 10.06 · 10.06±0.40(Predicted)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 720 PX0KGE · J720PX0KGE
- EPA Substance Registry System
- 1 · 1,2,4-Triazine-3,5(2H,4H)-dione, 4-amino-6-(1,1-dimethylethyl)- (56507-37-0)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
USGS Health-Based Screening Levels for Evaluating Water-Quality
Metribuzin DK
Pesticide degradation product
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Chemistry & industry
Uses & manufacturing
Use Classification
Pesticides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
UsesMetribuzin DK is a selective triazine herbicide used in the control of broadleaf weeds. Used in the protection of vegetable and fruit crops. Pesticide.
Suppliers18 total
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
天津阿尔塔科技有限公司022-65378550-8551 · [email protected]
天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
山东西亚化学有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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