OpenMRA DB
Summary
| Substance name | 2,4,6-tris[(dimethylamino)methyl]phenol | |
|---|---|---|
| CAS Number | 58594-74-4 | |
| Molecular weight (g/mol) | 326.27 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=CC=C(C=C2)C(F)(F)F | |
| Chemical Function | Flavouring and nutrient; Fragrance | |
| GHS classification | - | |
Substance information
| Substance Name | 2,4,6-tris[(dimethylamino)methyl]phenol | |
|---|---|---|
| CAS Number | 58594-74-4 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=CC=C(C=C2)C(F)(F)F | |
| Chemical Function | Flavouring and nutrient; Fragrance | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1222.01 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible 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 | High (Class III) | |
| Hepatotoxicity | Toxic (GOOD reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.83 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1.21 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 1.1 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.2482 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.057 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.2149 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.4416 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -0.489 (MODERATE reliability) | |
| Zebrafish embryo AC50 | 1493.08 ug/L (GOOD reliability) | |
Physical-Chemical Property
| LogP model | 4.77 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 1.45 mg/L (LOW reliability) | |
| Vapour Pressure | -10.3324 (LOW reliability) | |
| Melting Point | 139.31 °C (LOW reliability) | |
| Hydrolysis | 1.053 (LOW reliability) | |
| Henry's Law | -8.2372 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.942 log units (LOW reliability) | |
| KOC model | 3.1133 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 635.9328204050574 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.1875 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 55.76000000000001 | |
| MolLogP | 4.349600000000002 | |
| MolWt | 326.27 | |
| ExactMolWt | 326.076593556 | |
| HeavyAtomCount | 23.0 | |
| HeavyAtomMolWt | 313.1659999999999 | |
| NumAromaticRings | 2.0 | |
KRICT