OpenMRA DB
Summary
| Substance name | - | |
|---|---|---|
| CAS Number | 50-00-0 | |
| Molecular weight (g/mol) | 30.026 | |
| SMILES | C=O | |
| Chemical Function | Adhesion/cohesion promoter; Binder; Biocide; Degradant/impurity (EPA); Insulators; Monomers; No specific technical function; Preservative | |
| GHS classification | H301; H311; H314; H317; H318; H330; H331; H341; H350; H351 | |
Substance information
| Substance Name | - | |
|---|---|---|
| CAS Number | 50-00-0 | |
| SMILES | C=O | |
| Chemical Function | Adhesion/cohesion promoter; Binder; Biocide; Degradant/impurity (EPA); Insulators; Monomers; No specific technical function; Preservative | |
| GHS classification | H301; H311; H314; H317; H318; H330; H331; H341; H350; H351 | |
| GHS descriptions | H301: Toxic if swallowed [Danger Acute toxicity, oral]; H311: Toxic in contact with skin [Danger Acute toxicity, dermal]; H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H317: May cause an allergic skin reaction [Warning Sensitization, Skin]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]; H330: Fatal if inhaled [Danger Acute toxicity, inhalation]; H331: Toxic if inhaled [Danger Acute toxicity, inhalation]; H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]; H350: May cause cancer [Danger Carcinogenicity]; H351: Suspected of causing cancer [Warning Carcinogenicity] | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (EXPERIMENTAL value) | |
| Carcinogenicity | Carcinogen (EXPERIMENTAL value) | |
| Acute Toxicity (LD50) | 99.45 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (EXPERIMENTAL value) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (LOW reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (LOW reliability) | |
| Thyroid Receptor Beta effect | Inactive (LOW reliability) | |
| GlucocorticoidReceptor | Inactive (LOW reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Toxic (EXPERIMENTAL value) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.33 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1808.1 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 210.58 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 2.79 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.6224 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.47 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 7.91 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -0.508 (LOW reliability) | |
| Zebrafish embryo AC50 | 309.76 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 0.35 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 3173.44 mg/L (LOW reliability) | |
| Vapour Pressure | 0.8834 (LOW reliability) | |
| Melting Point | -92 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.024 (LOW reliability) | |
| Henry's Law | -6.472 log atm-m3/mole (EXPERIMENTAL value) | |
| KOA model | 1.206 log units (LOW reliability) | |
| KOC model | 0.4354 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 0.0 | |
|---|---|---|
| NumHAcceptors | 1.0 | |
| NumHDonors | 0.0 | |
| FractionCSP3 | 0.0 | |
| NumHeteroatoms | 1.0 | |
| NumRotatableBonds | 0.0 | |
| TPSA | 17.07 | |
| MolLogP | -0.1849 | |
| MolWt | 30.026 | |
| ExactMolWt | 30.010564684 | |
| HeavyAtomCount | 2.0 | |
| HeavyAtomMolWt | 28.01 | |
| NumAromaticRings | 0.0 | |
KRICT