OpenMRA DB
Summary
| Substance name | 3,4-dimethyl-2-pentyl-2H-furan-5-one | |
|---|---|---|
| CAS Number | 5934-29-2 | |
| Molecular weight (g/mol) | 209.633 | |
| SMILES | C1=C(NC=N1)C[C@@H](C(=O)O)N.O.Cl | |
| Chemical Function | Antioxidant; Reducing agent; Softener and conditioner | |
| GHS classification | H315; H319 | |
Substance information
| Substance Name | 3,4-dimethyl-2-pentyl-2H-furan-5-one | |
|---|---|---|
| CAS Number | 5934-29-2 | |
| SMILES | C1=C(NC=N1)C[C@@H](C(=O)O)N.O.Cl | |
| Chemical Function | Antioxidant; Reducing agent; Softener and conditioner | |
| GHS classification | H315; H319 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 31.61 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1586.4 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 264.25 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 28.47 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 3.18 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 8.67 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 6.25 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -2.21 (LOW reliability) | |
| Zebrafish embryo AC50 | 999.79 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -3.32 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 45586.45 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -10.5201 (MODERATE reliability) | |
| Melting Point | 199.85 °C (MODERATE reliability) | |
| Hydrolysis | -0.063 (LOW reliability) | |
| Henry's Law | -8.4089 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.124 log units (LOW reliability) | |
| KOC model | 1.7696 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 216.1961661939845 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.3333333333333333 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 123.5 | |
| MolLogP | -1.0388 | |
| MolWt | 209.633 | |
| ExactMolWt | 209.056718924 | |
| HeavyAtomCount | 13.0 | |
| HeavyAtomMolWt | 197.537 | |
| NumAromaticRings | 1.0 | |
KRICT