OpenMRA DB
Summary
| Substance name | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol | |
|---|---|---|
| CAS Number | 537-55-3 | |
| Molecular weight (g/mol) | 223.228 | |
| SMILES | CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H318 | |
Substance information
| Substance Name | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol | |
|---|---|---|
| CAS Number | 537-55-3 | |
| SMILES | CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H318 | |
| GHS descriptions | H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 5105.83 mg/kg (MODERATE reliability) | |
| Skin Sensitization | NON-Sensitizer (MODERATE reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible 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 (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | HSE (MODERATE reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Toxic (MODERATE reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 4.21 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 89.71 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 106.36 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 12.33 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2534 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 5.42 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.26 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.673 (LOW reliability) | |
| Zebrafish embryo AC50 | 2699.76 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 1.32 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 6420.1 mg/L (MODERATE reliability) | |
| Vapour Pressure | -9.9423 (LOW reliability) | |
| Melting Point | 149 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.628 (LOW reliability) | |
| Henry's Law | -9.5395 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.5318 log units (LOW reliability) | |
| KOC model | 1.6172 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 367.5297132583326 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.2727272727272727 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 86.63000000000001 | |
| MolLogP | 0.5239999999999998 | |
| MolWt | 223.228 | |
| ExactMolWt | 223.084457896 | |
| HeavyAtomCount | 16.0 | |
| HeavyAtomMolWt | 210.124 | |
| NumAromaticRings | 1.0 | |
KRICT