3-Methylbenzoic acid; Diethylamide
AlkaPlorer ID: AK022595
Synonym: Diethyltoluamide, Detamide, Metadelphene, Deet
IUPAC Name: N,N-diethyl-3-methylbenzamide
Structure
SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1
InChI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
InChIKey: MMOXZBCLCQITDF-UHFFFAOYSA-N
Reference
PubChem CID: 4284
CAS: 101530-10-3
SuperNatural Ⅲ: SN0229676
COCONUT: CNP0316487
{NPAtlas: NPA031474
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pectinophora gossypiella | Pectinophora | Gelechiidae | Lepidoptera | Insecta | Arthropoda | Metazoa | Eukaryota |
| Penicillium sp. KMM 4672 | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 191.274
TPSA？: 20.31
MolLogP？: 2.4770200000000004
Number of H-Donors: 0
Number of H-Acceptors: 1
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Acyrthosiphon pisum | Acyrthosiphon pisum | Repellency | 50.0 | % | 10.1016/j.indcrop.2013.02.019 |
| Aedes aegypti | Aedes aegypti | Activity | 80.0 | % | 10.1007/s00044-012-0250-4 |
| Aedes aegypti | Aedes aegypti | Ratio | 0.67 | None | 10.1021/jf802820d |
| Anopheles stephensi | Anopheles stephensi | Ratio | 0.51 | None | 10.1021/jf802820d |
| Dermatophagoides farinae | Dermatophagoides farinae | LC50 | 0.79 | g/m2 | 10.1248/bpb.26.1487 |
| Dermatophagoides farinae | Dermatophagoides farinae | LC50 | 0.79 | g/m2 | 10.1248/bpb.27.899 |
| Dermatophagoides farinae | Dermatophagoides farinae | LC50 | 12.98 | microg/cm2 | 10.1248/bpb.29.592 |
| Dermatophagoides farinae | Dermatophagoides farinae | LD50 | 37.59 | microg/cm2 | 10.1021/jf0208278 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 0.0 | % | 10.1248/bpb.26.1487 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 0.0 | % | 10.1248/bpb.27.899 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 7.2 | % | 10.1248/bpb.26.1487 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 7.2 | % | 10.1248/bpb.27.899 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 20.5 | % | 10.1248/bpb.26.1487 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 20.5 | % | 10.1248/bpb.27.899 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 33.2 | % | 10.1248/bpb.29.592 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 41.0 | % | 10.1021/jf0208278 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 45.5 | % | 10.1248/bpb.26.1487 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 45.5 | % | 10.1248/bpb.27.899 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 72.2 | % | 10.1248/bpb.29.592 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 79.0 | % | 10.1021/jf0208278 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 83.0 | % | 10.1021/jf0208278 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 85.0 | % | 10.1021/jf0208278 |
| Dermatophagoides farinae | Dermatophagoides farinae | mortality | 100.0 | % | 10.1248/bpb.29.592 |
| Dermatophagoides farinae | Dermatophagoides farinae | Ratio | 0.3 | None | 10.1021/jf0208278 |
| Dermatophagoides pteronyssinus | Dermatophagoides pteronyssinus | Activity | nan | None | 10.1021/jf0208278 |
| Dermatophagoides pteronyssinus | Dermatophagoides pteronyssinus | LD50 | 17.98 | microg/cm2 | 10.1021/jf0208278 |
| Dermatophagoides pteronyssinus | Dermatophagoides pteronyssinus | Ratio | 0.4 | None | 10.1021/jf0208278 |
| Equus caballus | Ferritin light chain | Potency | 15848.9 | nM | None |
| Homo sapiens | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Potency | 14125.4 | nM | None |
| Homo sapiens | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Potency | 25118.9 | nM | None |
| Homo sapiens | Chromobox protein homolog 1 | Potency | 89125.1 | nM | None |
| Homo sapiens | Geminin | Potency | 5.2 | nM | None |
| Homo sapiens | Nuclear factor erythroid 2-related factor 2 | Potency | 54.5 | nM | None |
| Homo sapiens | Solute carrier organic anion transporter family member 1B1 | Inhibition | 108.67 | % | 10.1124/mol.112.084152 |
| Homo sapiens | Solute carrier organic anion transporter family member 1B3 | Inhibition | 107.17 | % | 10.1124/mol.112.084152 |
| Homo sapiens | Thyroid hormone receptor beta-1 | Potency | 7.9 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 1584.9 | nM | None |
| Liposcelis bostrychophila | Liposcelis bostrychophila | Repellency | 42.0 | % | 10.1021/jf202266n |
| Liposcelis bostrychophila | Liposcelis bostrychophila | Repellency | 46.0 | % | 10.1021/jf202266n |
| Liposcelis bostrychophila | Liposcelis bostrychophila | Repellency | 64.0 | % | 10.1021/jf202266n |
| Liposcelis bostrychophila | Liposcelis bostrychophila | Repellency | 82.0 | % | 10.1021/jf202266n |
| Liposcelis bostrychophila | Liposcelis bostrychophila | Repellency | 84.0 | % | 10.1021/jf202266n |
| Liposcelis bostrychophila | Liposcelis bostrychophila | Repellency | 92.0 | % | 10.1021/jf202266n |
| Liposcelis bostrychophila | Liposcelis bostrychophila | Repellency | 94.0 | % | 10.1021/jf202266n |
| Liposcelis bostrychophila | Liposcelis bostrychophila | Repellency | 96.0 | % | 10.1021/jf202266n |
| Liposcelis bostrychophila | Liposcelis bostrychophila | Repellency | 100.0 | % | 10.1021/jf202266n |
| Rattus norvegicus | Peripheral myelin protein 22 | Potency | 28695.4 | nM | None |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Hit score | 0.2811 | None | 10.1101/2020.04.21.054387 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 19952.62 | nM | 10.6019/CHEMBL4651402 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 20000.0 | nM | 10.6019/CHEMBL4651402 |
| Tribolium castaneum | Tribolium castaneum | Repellency | -46.0 | % | 10.1021/jf202266n |
| Tribolium castaneum | Tribolium castaneum | Repellency | -34.0 | % | 10.1021/jf202266n |
| Tribolium castaneum | Tribolium castaneum | Repellency | -16.0 | % | 10.1021/jf202266n |
| Tribolium castaneum | Tribolium castaneum | Repellency | -12.0 | % | 10.1021/jf202266n |
| Tribolium castaneum | Tribolium castaneum | Repellency | -4.0 | % | 10.1021/jf202266n |
| Tribolium castaneum | Tribolium castaneum | Repellency | 0.0 | % | 10.1021/jf202266n |
| Tribolium castaneum | Tribolium castaneum | Repellency | 6.0 | % | 10.1021/jf202266n |
| Tribolium castaneum | Tribolium castaneum | Repellency | 60.0 | % | 10.1016/j.indcrop.2013.02.019 |
| Tribolium castaneum | Tribolium castaneum | Repellency | 84.0 | % | 10.1016/j.indcrop.2013.02.019 |
| Tribolium castaneum | Tribolium castaneum | Repellency | 90.0 | % | 10.1021/jf202266n |
| Tribolium castaneum | Tribolium castaneum | Repellency | 92.0 | % | 10.1021/jf202266n |
| Trichoplusia ni | Trichoplusia ni | Activity | 23.0 | % | 10.1021/jf9045123 |
| Trichoplusia ni | Trichoplusia ni | Activity | 60.0 | % | 10.1021/jf9045123 |
| Trichoplusia ni | Trichoplusia ni | DC50 | 47.0 | microg/cm2 | 10.1021/jf9045123 |
| Trichoplusia ni | Trichoplusia ni | mortality | 7.0 | % | 10.1021/jf9045123 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | LC50 | 0.79 | g/m2 | 10.1248/bpb.23.995 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | LC50 | 1.46 | g/m2 | 10.1248/bpb.26.1487 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | LC50 | 16.28 | microg/cm2 | 10.1248/bpb.29.592 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 0.0 | % | 10.1248/bpb.23.995 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 0.0 | % | 10.1248/bpb.26.1487 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 4.5 | % | 10.1248/bpb.23.995 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 4.5 | % | 10.1248/bpb.26.1487 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 18.9 | % | 10.1248/bpb.23.995 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 18.9 | % | 10.1248/bpb.26.1487 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 20.8 | % | 10.1248/bpb.29.592 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 67.1 | % | 10.1248/bpb.23.995 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 67.1 | % | 10.1248/bpb.26.1487 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 81.1 | % | 10.1248/bpb.29.592 |
| Tyrophagus putrescentiae | Tyrophagus putrescentiae | mortality | 100.0 | % | 10.1248/bpb.29.592 |
| None | Hepatotoxicity | Hepatotoxicity | nan | None | 10.1021/tx900326k |
| None | Unchecked | Ac50 | 19.95 | uM | None |
| None | Unchecked | Ac50 | 39.81 | uM | None |
| None | Unchecked | AC50 | 19952.6 | nM | None |
| None | Unchecked | AC50 | 39810.7 | nM | None |
| None | Unchecked | Potency | 5011.9 | nM | None |