OpenMRA DB
Summary
| Substance name | aluminum;magnesium;silver;diphosphate | |
|---|---|---|
| CAS Number | 492-37-5 | |
| Molecular weight (g/mol) | 150.177 | |
| SMILES | CC(C1=CC=CC=C1)C(=O)O | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H315; H319; H335 | |
Substance information
| Substance Name | aluminum;magnesium;silver;diphosphate | |
|---|---|---|
| CAS Number | 492-37-5 | |
| SMILES | CC(C1=CC=CC=C1)C(=O)O | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H315; H319; H335 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2660.51 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (GOOD reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 48.94 mg/L (GOOD reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 25.5 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 8.85 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 22.61 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.6349 mg/L (MODERATE reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 2.71 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 5.94 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.946 (LOW reliability) | |
| Zebrafish embryo AC50 | 1060.9 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 1.85 (GOOD reliability) | |
|---|---|---|
| Water solubility | 2547.56 mg/L (MODERATE reliability) | |
| Vapour Pressure | -6.969 (LOW reliability) | |
| Melting Point | -5 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.175 (LOW reliability) | |
| Henry's Law | -6.6951 log atm-m3/mole (MODERATE reliability) | |
| KOA model | 7.325 log units (LOW reliability) | |
| KOC model | 1.6607 log(L/Kg) (GOOD reliability) | |
Computed Properties
| BertzCT | 233.4750399341736 | |
|---|---|---|
| NumHAcceptors | 1.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.2222222222222222 | |
| NumHeteroatoms | 2.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 37.3 | |
| MolLogP | 1.8747 | |
| MolWt | 150.177 | |
| ExactMolWt | 150.06807956 | |
| HeavyAtomCount | 11.0 | |
| HeavyAtomMolWt | 140.097 | |
| NumAromaticRings | 1.0 | |
KRICT