OpenMRA DB
Summary
| Substance name | (2,4-dimethylphenyl)methyl acetate | |
|---|---|---|
| CAS Number | 15687-27-1 | |
| Molecular weight (g/mol) | 206.285 | |
| SMILES | CC(C)CC1=CC=C(C=C1)C(C)C(=O)O | |
| Chemical Function | Pharmaceutical (EPA); Softener and conditioner | |
| GHS classification | H302; H319; H335; H361 | |
Substance information
| Substance Name | (2,4-dimethylphenyl)methyl acetate | |
|---|---|---|
| CAS Number | 15687-27-1 | |
| SMILES | CC(C)CC1=CC=C(C=C1)C(C)C(=O)O | |
| Chemical Function | Pharmaceutical (EPA); Softener and conditioner | |
| GHS classification | H302; H319; H335; H361 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; 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]; H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (EXPERIMENTAL value) | |
| Carcinogenicity | NON-Carcinogen (EXPERIMENTAL value) | |
| Acute Toxicity (LD50) | 1297.74 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | Sensitizer (MODERATE reliability) | |
| Eye Irritation | 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 (EXPERIMENTAL value) | |
| 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 | 5.22 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 3.17 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 2.28 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 1.58 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.6806 mg/L (EXPERIMENTAL value) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.14 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.3702 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.282 (LOW reliability) | |
| Zebrafish embryo AC50 | 2164.95 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 3.97 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 21.01 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -8.464 (LOW reliability) | |
| Melting Point | 76 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.244 (LOW reliability) | |
| Henry's Law | -7.1062 log atm-m3/mole (MODERATE reliability) | |
| KOA model | 8.757 log units (LOW reliability) | |
| KOC model | 2.1449 log(L/Kg) (GOOD reliability) | |
Computed Properties
| BertzCT | 316.396476403863 | |
|---|---|---|
| NumHAcceptors | 1.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.4615384615384616 | |
| NumHeteroatoms | 2.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 37.3 | |
| MolLogP | 3.073200000000001 | |
| MolWt | 206.285 | |
| ExactMolWt | 206.130679816 | |
| HeavyAtomCount | 15.0 | |
| HeavyAtomMolWt | 188.141 | |
| NumAromaticRings | 1.0 | |
KRICT