OpenMRA DB
Summary
| Substance name | 1-(1-ethylpyrrol-2-yl)ethanone | |
|---|---|---|
| CAS Number | 9007-43-6 | |
| Molecular weight (g/mol) | 884.9069999999998 | |
| SMILES | CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)CCC(=O)O)CCC(=O)O.[Fe+2] | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H302; H332 | |
Substance information
| Substance Name | 1-(1-ethylpyrrol-2-yl)ethanone | |
|---|---|---|
| CAS Number | 9007-43-6 | |
| SMILES | CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)CCC(=O)O)CCC(=O)O.[Fe+2] | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H302; H332 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H332: Harmful if inhaled [Warning Acute toxicity, inhalation] | |
Human Toxicity
| Mutagenicity (Ames test) | Suspect Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (LOW 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 | HSE (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.96 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.0002 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 4.61 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.43 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2147 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 2.39 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.8447 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -0.759 (LOW reliability) | |
| Zebrafish embryo AC50 | 9527.36 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 4.88 (LOW reliability) | |
|---|---|---|
| Water solubility | 0.3442 mg/L (LOW reliability) | |
| Vapour Pressure | -11.0255 (LOW reliability) | |
| Melting Point | 289.8 °C (LOW reliability) | |
| Hydrolysis | 0.942 (LOW reliability) | |
| Henry's Law | [Error] | |
| KOA model | [Error] | |
| KOC model | [Error] | |
Computed Properties
| BertzCT | 2292.011327035787 | |
|---|---|---|
| NumHAcceptors | 10.0 | |
| NumHDonors | 6.0 | |
| FractionCSP3 | 0.4285714285714285 | |
| NumHeteroatoms | 17.0 | |
| NumRotatableBonds | 16.0 | |
| TPSA | 238.82 | |
| MolLogP | 4.473140000000003 | |
| MolWt | 884.9069999999998 | |
| ExactMolWt | 884.2800608840001 | |
| HeavyAtomCount | 59.0 | |
| HeavyAtomMolWt | 832.491 | |
| NumAromaticRings | 3.0 | |
KRICT