OpenMRA DB
Summary
| Substance name | 3,7-dimethyloctyl butanoate | |
|---|---|---|
| CAS Number | 883220-97-1 | |
| Molecular weight (g/mol) | 450.4560000000002 | |
| SMILES | C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)CCN | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | 3,7-dimethyloctyl butanoate | |
|---|---|---|
| CAS Number | 883220-97-1 | |
| SMILES | C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)CCN | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (GOOD 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 (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 5.14 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 8414.09 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 3375.18 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 10.29 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.1853 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.61 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.72 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.348 (LOW reliability) | |
| Zebrafish embryo AC50 | 4242.14 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -3.53 (LOW reliability) | |
|---|---|---|
| Water solubility | 2593.22 mg/L (MODERATE reliability) | |
| Vapour Pressure | -11.7821 (LOW reliability) | |
| Melting Point | 214.75 °C (MODERATE reliability) | |
| Hydrolysis | 0.303 (LOW reliability) | |
| Henry's Law | -10.679 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.578 log units (LOW reliability) | |
| KOC model | 1.8528 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 840.005182258376 | |
|---|---|---|
| NumHAcceptors | 8.0 | |
| NumHDonors | 8.0 | |
| FractionCSP3 | 0.4444444444444444 | |
| NumHeteroatoms | 14.0 | |
| NumRotatableBonds | 13.0 | |
| TPSA | 228.21 | |
| MolLogP | -3.201899999999995 | |
| MolWt | 450.4560000000002 | |
| ExactMolWt | 450.197530552 | |
| HeavyAtomCount | 32.0 | |
| HeavyAtomMolWt | 424.2480000000002 | |
| NumAromaticRings | 2.0 | |
KRICT