OpenMRA DB
Summary
| Substance name | 3-acetyloxynonyl acetate | |
|---|---|---|
| CAS Number | 8057-65-6 | |
| Molecular weight (g/mol) | 4131.293999999987 | |
| SMILES | CCCC1=C(C=C(C=C1)C)N2C(=O)CSC2=NC(=O)NC(CC3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)N(C)C(=O)C.CCN(C(CC1=CC=C(C=C1)C2=NN(C=N2)C3=CC=C(C=C3)OC(F)(F)F)NC(=O)N=C4N(C(=O)CS4)C5=CC=CC=C5C(C)(C)C)C(=O)O.CC1=CC(=C(C=C1)N2C(=O)CSC2=NC(=O)NC(CC3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)C(=O)O)C(C)C.CC1=C(C(=CC=C1)N2C(=O)CSC2=NC(=O)NC(CC3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)NC(=O)O)C(C)C.CC(C)C1=CC=CC=C1N2C(=O)CSC2=NC(=O)NC(CC3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)N(C)C(=O)OC.CC(C)C1=C(C=CC(=C1)F)N2C(=O)CSC2=NC(=O)NC(CC3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)NC(=O)C | |
| Chemical Function | Fragrance | |
| GHS classification | - | |
Substance information
| Substance Name | 3-acetyloxynonyl acetate | |
|---|---|---|
| CAS Number | 8057-65-6 | |
| SMILES | CCCC1=C(C=C(C=C1)C)N2C(=O)CSC2=NC(=O)NC(CC3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)N(C)C(=O)C.CCN(C(CC1=CC=C(C=C1)C2=NN(C=N2)C3=CC=C(C=C3)OC(F)(F)F)NC(=O)N=C4N(C(=O)CS4)C5=CC=CC=C5C(C)(C)C)C(=O)O.CC1=CC(=C(C=C1)N2C(=O)CSC2=NC(=O)NC(CC3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)C(=O)O)C(C)C.CC1=C(C(=CC=C1)N2C(=O)CSC2=NC(=O)NC(CC3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)NC(=O)O)C(C)C.CC(C)C1=CC=CC=C1N2C(=O)CSC2=NC(=O)NC(CC3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)N(C)C(=O)OC.CC(C)C1=C(C=CC(=C1)F)N2C(=O)CSC2=NC(=O)NC(CC3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)NC(=O)C | |
| Chemical Function | Fragrance | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (LOW reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | NON-Toxic (LOW reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.51 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.0089 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.2295 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.58 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2618 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0016 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.8433 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.566 (LOW reliability) | |
| Zebrafish embryo AC50 | 1992.72 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 6.58 (LOW reliability) | |
|---|---|---|
| Water solubility | 1.06 mg/L (LOW reliability) | |
| Vapour Pressure | -11.0207 (LOW reliability) | |
| Melting Point | 181.59 °C (LOW reliability) | |
| Hydrolysis | 2.773 (LOW reliability) | |
| Henry's Law | -9.9174 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.7943 log units (LOW reliability) | |
| KOC model | 4.5315 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 14864.56871336058 | |
|---|---|---|
| NumHAcceptors | 49.0 | |
| NumHDonors | 11.0 | |
| FractionCSP3 | 0.2690355329949238 | |
| NumHeteroatoms | 94.0 | |
| NumRotatableBonds | 55.0 | |
| TPSA | 816.3800000000002 | |
| MolLogP | 37.79775999999999 | |
| MolWt | 4131.293999999987 | |
| ExactMolWt | 4128.256836556006 | |
| HeavyAtomCount | 291.0 | |
| HeavyAtomMolWt | 3941.789999999995 | |
| NumAromaticRings | 24.0 | |
KRICT