OpenMRA DB
Summary
| Substance name | (3Z)-3,7-dimethylocta-1,3,6-triene | |
|---|---|---|
| CAS Number | 444057-40-3 | |
| Molecular weight (g/mol) | 407.592 | |
| SMILES | CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O.CC(C(=O)O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | (3Z)-3,7-dimethylocta-1,3,6-triene | |
|---|---|---|
| CAS Number | 444057-40-3 | |
| SMILES | CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O.CC(C(=O)O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1133.57 mg/kg (LOW reliability) | |
| Skin Sensitization | Sensitizer (GOOD reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE 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 (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Intermediate (Class II) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.42 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 2.7 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 137.18 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.3745 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0696 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 3.41 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.2358 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.734 (LOW reliability) | |
| Zebrafish embryo AC50 | 147.12 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 3.5 (LOW reliability) | |
|---|---|---|
| Water solubility | 495.28 mg/L (MODERATE reliability) | |
| Vapour Pressure | -11.7919 (LOW reliability) | |
| Melting Point | 136.97 °C (LOW reliability) | |
| Hydrolysis | -0.459 (LOW reliability) | |
| Henry's Law | -7.9778 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4005 log units (LOW reliability) | |
| KOC model | 3.7009 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 314.0 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 6.0 | |
| FractionCSP3 | 0.9523809523809523 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 17.0 | |
| TPSA | 144.24 | |
| MolLogP | 2.5708 | |
| MolWt | 407.592 | |
| ExactMolWt | 407.3246881599999 | |
| HeavyAtomCount | 28.0 | |
| HeavyAtomMolWt | 362.2320000000001 | |
| NumAromaticRings | 0.0 | |
KRICT