OpenMRA DB
Summary
| Substance name | 8-methylnonyl 2-hydroxyoctadecanoate | |
|---|---|---|
| CAS Number | 52-89-1 | |
| Molecular weight (g/mol) | 157.622 | |
| SMILES | C([C@@H](C(=O)O)N)S.Cl | |
| Chemical Function | Antioxidant; Filler; Flavouring and nutrient; Food preservative (EPA); Hair waving or straightening (EPA); Leavening agent (EPA); Reducing agent; Softener and conditioner | |
| GHS classification | H319 | |
Substance information
| Substance Name | 8-methylnonyl 2-hydroxyoctadecanoate | |
|---|---|---|
| CAS Number | 52-89-1 | |
| SMILES | C([C@@H](C(=O)O)N)S.Cl | |
| Chemical Function | Antioxidant; Filler; Flavouring and nutrient; Food preservative (EPA); Hair waving or straightening (EPA); Leavening agent (EPA); Reducing agent; Softener and conditioner | |
| GHS classification | H319 | |
| GHS descriptions | H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1877.01 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE 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 (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 20.42 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 634.68 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.192 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 14.99 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 10.59 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 2 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.22 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.226 (LOW reliability) | |
| Zebrafish embryo AC50 | 1392.91 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -2.49 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 276968.86 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -7.1132 (LOW reliability) | |
| Melting Point | 240 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.568 (LOW reliability) | |
| Henry's Law | -8.2835 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.1697 log units (LOW reliability) | |
| KOC model | 1.062 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 62.43856189774725 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 5.0 | |
| NumRotatableBonds | 2.0 | |
| TPSA | 63.31999999999999 | |
| MolLogP | -0.2501 | |
| MolWt | 157.622 | |
| ExactMolWt | 156.996427176 | |
| HeavyAtomCount | 8.0 | |
| HeavyAtomMolWt | 149.558 | |
| NumAromaticRings | 0.0 | |
KRICT