OpenMRA DB
Summary
| Substance name | 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid | |
|---|---|---|
| CAS Number | 4767-03-7 | |
| Molecular weight (g/mol) | 134.131 | |
| SMILES | CC(CO)(CO)C(=O)O | |
| Chemical Function | Chemical reaction regulator; Dispersing agent; No specific technical function | |
| GHS classification | H319; H335 | |
Substance information
| Substance Name | 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid | |
|---|---|---|
| CAS Number | 4767-03-7 | |
| SMILES | CC(CO)(CO)C(=O)O | |
| Chemical Function | Chemical reaction regulator; Dispersing agent; No specific technical function | |
| GHS classification | H319; H335 | |
| GHS descriptions | H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 10532.93 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (EXPERIMENTAL value) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD 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 | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 59.72 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 924.04 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 37183.49 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 29.68 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 4.68 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 12.21 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 15.7 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.947 (LOW reliability) | |
| Zebrafish embryo AC50 | 1637.05 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | -1.07 (LOW reliability) | |
|---|---|---|
| Water solubility | 389233.7 mg/L (MODERATE reliability) | |
| Vapour Pressure | -7.7448 (LOW reliability) | |
| Melting Point | 189 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.281 (LOW reliability) | |
| Henry's Law | -7.9437 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.2572 log units (LOW reliability) | |
| KOC model | 1.1693 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 96.60593781761291 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.8 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 77.76 | |
| MolLogP | -0.9381000000000002 | |
| MolWt | 134.131 | |
| ExactMolWt | 134.0579088 | |
| HeavyAtomCount | 9.0 | |
| HeavyAtomMolWt | 124.051 | |
| NumAromaticRings | 0.0 | |
KRICT