OpenMRA DB
Summary
| Substance name | 2-methylnaphthalene-1,4-dione | |
|---|---|---|
| CAS Number | 302-84-1 | |
| Molecular weight (g/mol) | 105.093 | |
| SMILES | C(C(C(=O)O)N)O | |
| Chemical Function | Anti-static agent; Deodorizer; Flavouring and nutrient; Fragrance; Humectant; Softener and conditioner | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | 2-methylnaphthalene-1,4-dione | |
|---|---|---|
| CAS Number | 302-84-1 | |
| SMILES | C(C(C(=O)O)N)O | |
| Chemical Function | Anti-static agent; Deodorizer; Flavouring and nutrient; Fragrance; Humectant; Softener and conditioner | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 2946.44 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW 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 (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 19.34 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 3004.46 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 2497.18 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 15.49 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 12.22 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 5.55 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 4.84 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.1 (LOW reliability) | |
| Zebrafish embryo AC50 | 1299.75 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -4.46 (LOW reliability) | |
|---|---|---|
| Water solubility | 425249.71 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -7.2471 (LOW reliability) | |
| Melting Point | 222 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.26 (LOW reliability) | |
| Henry's Law | -8.3005 log atm-m3/mole (LOW reliability) | |
| KOA model | 6.4148 log units (LOW reliability) | |
| KOC model | 0.5993 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 62.43856189774725 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 83.55 | |
| MolLogP | -1.609399999999999 | |
| MolWt | 105.093 | |
| ExactMolWt | 105.042593084 | |
| HeavyAtomCount | 7.0 | |
| HeavyAtomMolWt | 98.037 | |
| NumAromaticRings | 0.0 | |
KRICT