OpenMRA DB
Summary
| Substance name | (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | |
|---|---|---|
| CAS Number | 35597-43-4 | |
| Molecular weight (g/mol) | 323.2860000000001 | |
| SMILES | C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H302; H315; H319; H335 | |
Substance information
| Substance Name | (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | |
|---|---|---|
| CAS Number | 35597-43-4 | |
| SMILES | C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N | |
| Chemical Function | Flavouring and nutrient | |
| GHS classification | H302; H315; H319; H335 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; 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) | Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 251 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (LOW reliability) | |
| Androgen Receptor-mediated effect | NON-active (LOW reliability) | |
| Thyroid Receptor Alpha effect | Inactive (MODERATE reliability) | |
| Thyroid Receptor Beta effect | Inactive (MODERATE reliability) | |
| GlucocorticoidReceptor | Inactive (LOW reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 3.39 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 80.62 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 4.77 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 11.39 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.3442 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 15.62 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.53 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -3.179 (LOW reliability) | |
| Zebrafish embryo AC50 | 10085.34 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -2.24 (LOW reliability) | |
|---|---|---|
| Water solubility | 805.48 mg/L (MODERATE reliability) | |
| Vapour Pressure | -13.3013 (LOW reliability) | |
| Melting Point | 180.9 °C (LOW reliability) | |
| Hydrolysis | -0.863 (LOW reliability) | |
| Henry's Law | -10.6724 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.4829 log units (LOW reliability) | |
| KOC model | 2.2663 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 415.3192643786829 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 5.0 | |
| FractionCSP3 | 0.7272727272727273 | |
| NumHeteroatoms | 10.0 | |
| NumRotatableBonds | 8.0 | |
| TPSA | 158.82 | |
| MolLogP | -1.301999999999998 | |
| MolWt | 323.2860000000001 | |
| ExactMolWt | 323.124622054 | |
| HeavyAtomCount | 21.0 | |
| HeavyAtomMolWt | 301.11 | |
| NumAromaticRings | 0.0 | |
KRICT