1.0 2010-04-08 22:10:10 UTC 2026-09-18 18:03:53 UTC FDB012440 3-Isothiocyanato-1-propene Chief constituent of natural mustard oiland is also found in cooked cabbage, horseradish, etc. Flavouring ingredient. Potential nutriceutical Allyl isothiocyanate is a volatile organic compound. Allyl isothiocyanate (AITC) is a constituent of mustard, horseradish and wasabi and certain vegetables found in the human diet, mostly in cruciferous vegetables. AITC is a colorless to pale yellow liquid that is slightly soluble in water, but well soluble in most organic solvents. AITC possesses numerous biochemical and physiological activities. It is cytotoxic and tumorigenic at high doses and also is a modulator of enzymes involved in metabolism of xenobiotics, including carcinogens. It is plausible that the wide consumption of dietary AITC may have profound effects on human health. oxidative DNA damage may play important roles in carcinogenic processes induced by AITC. Allergic contact dermatitis from AICT is well known but infrequently reported. AITC is occasionally found as a volatile component of normal human biofluids. (PMID: 5556886, 8222057, 8000299, 10754276, 15373848); Allyl isothiocyanate is mildly toxic with LD50 of 151 mg/kg but is a dangerous lachrymator. 1-Propene, 3-isothiocyanato- 2-Propenyl isothiocyanate 2-Propenyl isothiocyanic acid 3-iso-Thiocyanatoprop-1-ene 3-isothiocyanatoprop-1-ene 3-isothiocyanatopropene AIT AITC AITK Allyl isorhodanide Allyl isosulfocyanate Allyl isosulfocyanic acid Allyl isosulphocyanate Allyl isosulphocyanic acid Allyl isothiocyanate Allyl isothiocyanate (natural) Allyl isothiocyanate (usp) Allyl isothiocyanate [usan] Allyl isothiocyanate non-perfume grade Allyl isothiocyanate, inhibited Allyl isothiocyanate, non-perfume grade Allyl isothiocyanate, stabilized [UN1545] [Poison] Allyl isothiocyanate, USAN Allyl mustard oil Allyl sevenolum Allyl thiocarbonimide Allyl thioisocyanate Allylisothiokyanat Allylsenevol Allylsenfoel Allylsevenolum Allyspol Allyspol 75EC Artificial mustard oil Artificial oil of mustard Brassica seed oil Carbospol Caswell no. 027 Essential oils, mustard Fats and glyceridic oils, mustard FEMA 2034 FEMA no. 2034 Isothiocyanate allyl ester Isothiocyanate d'allyle Isothiocyanato-1-propene Isothiocyanic acid allyl ester Isothiocyanic acid d'allyle Isothiocyanic acid, allyl ester Isothiocyanic acid,allyl ester Isothiocyansaeureallylester Mustard essential oils Mustard oil Mustard oil (van) Mustard oil, volatile Mustard oil, volatile, synthetic Mustard seed oil Mustard, brown (brassica SPP.) Mustard, yellow (brassica SPP.) Oil of mustard Oil of mustard BPC 1949 Oil of mustard, artificial Oil of mustard, expressed Oils, brassica alba Oils, brassica nigra Oils, essential, mustard Oils, glyceridic, mustard Oils, mustard Ol eum sinapis volatile Oleum sinapis Oleum sinapis volatile Potassium allyl isothiocyanate Potassium, (1-isothiocyanato-2-propenyl)- Propene, 3-isothiocyanato- Propenyl isothiocyanate Redskin Senf oel Senf oel (german) Senfoel Senfoel (german) Synthetic mustard oil Volatile mustard oil Volatile oil of mustard C4H5NS 99.154 99.014269855 3-isothiocyanatoprop-1-ene allyl isothiocyanate 57-06-7 C=CCN=C=S InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 ZOJBYZNEUISWFT-UHFFFAOYSA-N belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Isothiocyanates Organic compounds Organosulfur compounds Isothiocyanates Aliphatic acyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic acyclic compound Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound isothiocyanate Liquid logp 1.90 ALOGPS logs -2.49 ALOGPS solubility 3.21e-01 g/l ALOGPS melting_point Fp -80° logp 1.8 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 3-isothiocyanatoprop-1-ene ChemAxon average_mass 99.154 ChemAxon mono_mass 99.014269855 ChemAxon smiles C=CCN=C=S ChemAxon formula C4H5NS ChemAxon inchi InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 ChemAxon inchikey ZOJBYZNEUISWFT-UHFFFAOYSA-N ChemAxon polar_surface_area 12.36 ChemAxon refractivity 30.49 ChemAxon polarizability 10.51 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 2482 Specdb::NmrOneD 3177 Specdb::EiMs 329 Specdb::MsIr 2312 Specdb::MsIr 2313 Specdb::CMs 5983 Specdb::CMs 29400 Specdb::CMs 99908 Specdb::CMs 150704 Specdb::MsMs 2460 Specdb::MsMs 2461 Specdb::MsMs 2462 Specdb::MsMs 6098 Specdb::MsMs 241420 Specdb::MsMs 241421 Specdb::MsMs 241422 Specdb::MsMs 243475 Specdb::MsMs 243476 Specdb::MsMs 243477 Specdb::MsMs 2754649 Specdb::MsMs 2754650 Specdb::MsMs 2754651 Specdb::MsMs 2951712 Specdb::MsMs 2951713 Specdb::MsMs 2951714 HMDB05843 #<Reference:0x00007f295034a7a8> #<Reference:0x00007f295034a5f0> #<Reference:0x00007f295034a3c0> #<Reference:0x00007f295034a208> #<Reference:0x00007f295034a050> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Buffalo Type 1 specific Bubalus bubalis 89462 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Chicken Type 1 specific Gallus gallus 9031 Chinese mustard Type 1 specific Brassica juncea 3707 Columbidae (Dove, Pigeon) Type 1 specific Columba 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 Animal Capra aegagrus hircus 9925 Domestic pig Type 1 Animal Sus scrofa domesticus 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus cuniculus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Horseradish Type 1 specific Armoracia rusticana 3704 149.6 149.6 149.6 mg/100 g Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus hemionus 9871 Mustard Type 2 specific Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Rocket salad (ssp.) Type 1 specific Eruca vesicaria ssp. sativa 29727 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wasabi Type 1 specific Eutrema japonicum 75806 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. Wild boar Type 1 specific Sus scrofa 9823 bitter garlic mustard pungent strong sulfur ATP synthase protein 8 P03928 MT-ATP8 Cytochrome P450 2A6 P11509 CP2A6_HUMAN CYP2A6 Mitochondrial 2-oxodicarboxylate carrier Q9BQT8 SLC25A21 Serine/threonine-protein kinase PAK 1 Q13153 PAK1 Allelopathic 42 Allergenic 43 A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. Anti bacterial 145 A substance that kills or slows the growth of bacteria. Anti carcinogenic 161 A substance that inhibits or prevents the proliferation of neoplasms. Anti estrogenic 272 A substance that diminishes the rate of a chemical reaction. Anti feedant 275 Anti microbial 436 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. Anti mitogenic 440 Anti neoplastic 465 A substance that inhibits or prevents the proliferation of neoplasms. Anti septic 603 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. Anti-angiogenic 115 An agent and endogenous substances that antagonize or inhibit the development of new blood vessels. Anti-asthmatic 134 A drug used to treat asthma. Anti-cancer 159 A substance that inhibits or prevents the proliferation of neoplasms. Anti-inflammatory 370 A substance that reduces or suppresses inflammation. Anti-mutagenic 451 Anti-oxidant 502 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. Anti-proliferative 548 Anti-Zika virus 1441 Antitumor 672 A substance that inhibits or prevents the proliferation of neoplasms. Antivagal 1720 Bactericide 722 A substance that kills or slows the growth of bacteria. Bacteriostatic 724 A substance that kills or slows the growth of bacteria. Cancer preventive 754 A substance that inhibits or prevents the proliferation of neoplasms. Carcinogenic 762 A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities. Chemopreventive 796 A substance that inhibits or prevents the proliferation of neoplasms. Counterirritant 839 Cytotoxic 859 A role played by the molecular entity or part thereof which causes the development of a pathological process. Decongestant 862 A drug used to relieve nasal congestion in the upper respiratory tract. Embryotoxic 898 A role played by the molecular entity or part thereof which causes the development of a pathological process. Fetotoxic 931 A role played by the molecular entity or part thereof which causes the development of a pathological process. Fungicide 940 A substance used to destroy fungal pests. Genotoxic 950 A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumour, but DNA damage does not lead inevitably to the creation of cancerous cells. Herbicide 986 A substance used to destroy plant pests. Insectiphile 1042 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. Mutagenic 1125 Nematiovistat 1142 Neuroprotective 1158 Any compound that can be used for the treatment of neurodegenerative disorders. Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. Prooxidant 1252 Repellent 1283 Spice 1324 Synergist 1343 Teratogenic 1347 A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect. Toxic 1371 A role played by the molecular entity or part thereof which causes the development of a pathological process.