| Chemical warfare agents | Index No. | CAS No. | Molecular weight MW [g/mol] | Log octanol - water Partition Coefficient LogKow | Vapor pressure Pvap [torr] | Solubility in water Sw [mg/mL] | Number of carbon atoms nc | Number of hydrogen atoms nh | Number of nitrogen atoms nn | Number of oxygen atoms no | Number of rings nring |
| Nerve agents | |||||||||||
| Sarin | 1 | 107-44-8 | 140.09 | 0.30 | 2.86E+00 | 46.38 | 4 | 10 | 0 | 2 | 0 |
| Soman | 2 | 96-64-0 | 182.17 | 1.78 | 4.10E-01 | 21.00 | 11 | 26 | 1 | 2 | 0 |
| Tabun | 3 | 77-81-6 | 162.13 | 0.38 | 7.00E-02 | 98.00 | 5 | 11 | 2 | 2 | 0 |
| Cyclosarin,GF | 4 | 329-99-7 | 180.16 | 1.67 | 4.40E-02 | 3.70 | 7 | 14 | 0 | 2 | 1 |
| Diisopropyl fluorophosphate | 5 | 55-91-4 | 184.15 | 1.17 | 5.79E-01 | 15.40 | 6 | 14 | 0 | 3 | 0 |
| Methanesulfonyl fluoride | 6 | 558-25-8 | 98.10 | 0.55 | 1.09E+01 | 30.00 | 1 | 3 | 0 | 2 | 0 |
| Diisopropylaminoethyl methyl thiolophosphonate | 7 | 73207-98-4 | 239.32 | 1.52 | 5.14E-06 | 331.32 | 9 | 22 | 1 | 2 | 0 |
| O-Ethyl S-[2-(ethylsulfanyl)ethyl] methylphosphonothioate | 8 | 556-75-2 | 228.30 | 1.48 | 1.06E-03 | 1.69 | 7 | 17 | 0 | 2 | 0 |
| Amiton | 9 | 78-53-5 | 269.34 | 1.70 | 2.67E-04 | 6.59 | 10 | 24 | 1 | 3 | 0 |
| Tetrodotoxin | 10 | 4368-28-9 | 319.27 | -6.21 | 7.54E-16 | 1000.00 | 11 | 17 | 3 | 8 | 3 |
| Dimethylcarbamoyl fluoride | 11 | 431-14-1 | 91.08 | -1.04 | 1.74E+01 | 947.50 | 3 | 6 | 1 | 1 | 0 |
| Ethylsarin | 12 | 1189-87-3 | 154.12 | 0.80 | 2.31E+00 | 1000.00 | 5 | 12 | 0 | 2 | 0 |
| Edemo | 13 | 21770-86-5 | 239.32 | 1.23 | 6.06E-04 | 24.65 | 9 | 22 | 1 | 2 | 0 |
| Ethyl dimethylphosphoramidofluoridate | 14 | 358-29-2 | 155.11 | 1.20 | 1.29E+00 | 71.72 | 4 | 11 | 1 | 2 | 0 |
| Isopropyl dimethylphosphoramidocyanidate | 15 | 63815-55-4 | 176.16 | 0.70 | 6.65E-03 | 14.43 | 6 | 13 | 2 | 2 | 0 |
| Ammonium, (3-(N-methylcarbamoyloxy)phenyl)diethylmethyl-, iodide | 16 | 60398-22-3 | 364.22 | -1.55 | 1.48E-09 | 28.86 | 13 | 21 | 2 | 2 | 1 |
| Carbamic acid, dimethyl-, ((4-trimethylammonio)-3-isopropyl)phenyl ester, iodide | 17 | 63981-53-3 | 392.28 | -0.67 | 9.84E-10 | 3.55 | 15 | 25 | 2 | 2 | 1 |
| Vesicants | |||||||||||
| Sulfur Mustard, HD | 18 | 505-60-2 | 159.08 | 2.14 | 1.10E-01 | 0.68 | 4 | 8 | 0 | 0 | 0 |
| Lewisite | 19 | 541-25-3 | 207.31 | 2.56 | 5.80E-01 | 0.50 | 2 | 2 | 0 | 0 | 0 |
| HN-3 | 20 | 555-77-1 | 204.50 | 1.65 | 1.10E-02 | 0.16 | 6 | 12 | 1 | 0 | 0 |
| HN-1 | 21 | 538-07-8 | 170.08 | 1.40 | 2.50E-01 | 0.16 | 6 | 13 | 1 | 0 | 0 |
| HN-2 | 22 | 51-75-2 | 156.05 | 0.91 | 1.70E-01 | 12.00 | 5 | 11 | 1 | 0 | 0 |
| Phosgene oxime | 23 | 1794-86-1 | 113.93 | 0.73 | 9.05E-01 | 25.21 | 1 | 1 | 1 | 1 | 0 |
| Ethyldichloroarsine | 24 | 598-14-1 | 174.89 | 2.34 | 2.29E+00 | 0.59 | 2 | 5 | 0 | 0 | 0 |
| Phenyldichloroarsine | 25 | 696-28-6 | 222.93 | 3.06 | 1.13E-01 | 0.08 | 6 | 5 | 0 | 0 | 1 |
| Sesquimustard | 26 | 3563-36-8 | 219.20 | 2.99 | 2.68E-03 | 0.10 | 6 | 12 | 0 | 0 | 0 |
| 2-Chloroethyl ethyl sulfide | 27 | 693-07-2 | 124.63 | 2.16 | 3.40E+00 | 1.39 | 4 | 9 | 0 | 0 | 0 |
| Methyldichloroarsine | 28 | 593-89-5 | 160.86 | 1.85 | 5.44E+01 | 1.80 | 1 | 3 | 0 | 0 | 0 |
| 1,3-Bis(2-chloroethylthio)-n-propane | 29 | 63905-10-2 | 233.20 | 3.48 | 1.01E-03 | 0.03 | 7 | 14 | 0 | 0 | 0 |
| 2-Chloroethylchloromethylsulfide | 30 | 542-81-4 | 110.60 | 1.66 | 8.98E+00 | 4.11 | 3 | 7 | 0 | 0 | 0 |
| Bis(2-chloroethylthio) methane | 31 | 63869-13-6 | 205.16 | 3.29 | 6.03E-03 | 0.06 | 5 | 10 | 0 | 0 | 0 |
| Bis(2-chloroethylthiomethyl) ether | 32 | 63918-90-1 | 235.20 | 1.73 | 8.22E-04 | 0.95 | 6 | 12 | 0 | 1 | 0 |
| Bis(2-chloroethylthioethyl) ether (O Mustard; T) | 33 | 63918-89-8 | 263.20 | 2.71 | 1.09E-04 | 0.10 | 8 | 16 | 0 | 1 | 0 |
| Seleninyl chloride | 34 | 7791-23-3 | 165.87 | -0.15 | 9.65E-01 | 86.47 | 0 | 0 | 0 | 1 | 0 |
| Carbamic acid, (2-chloroethyl)nitroso-, methyl ester | 35 | 13589-15-6 | 166.57 | 1.47 | 4.68E-03 | 3.53 | 4 | 7 | 2 | 3 | 0 |
| Blood agents | |||||||||||
| HCN | 36 | 74-90-8 | 27.03 | -0.25 | 7.42E+02 | 1000.00 | 1 | 1 | 1 | 0 | 0 |
| Cyanogen chloride | 37 | 506-77-4 | 61.47 | -0.38 | 7.30E+01 | 360.61 | 1 | 0 | 1 | 0 | 0 |
| Hydrogen sulfide | 38 | 7783-06-4 | 34.08 | -1.38 | 3.81E-09 | 1000.00 | 0 | 2 | 0 | 0 | 0 |
| Arsine | 39 | 7784-42-1 | 77.95 | 0.68 | 1.14E+04 | 34.71 | 0 | 3 | 0 | 0 | 0 |
| Carbon Monoxide | 40 | 630-08-0 | 28.01 | 0.40 | 8.73E+03 | 49.74 | 1 | 0 | 0 | 1 | 0 |
| Cyanide | 41 | 57-12-5 | 27.03 | -0.25 | 7.42E+02 | 1000.00 | 1 | 1 | 1 | 0 | 0 |
| Sodium monofluoroacetate | 42 | 62-74-8 | 100.03 | -3.78 | 1.66E-07 | 1110.00 | 2 | 2 | 0 | 2 | 0 |
| Stibine | 43 | 7803-52-3 | 124.78 | 0.73 | 0.00E+00 | 22.97 | 0 | 3 | 0 | 0 | 0 |
| Acetone cyanohydrin | 44 | 75-86-5 | 85.11 | -0.03 | 3.41E-01 | 1000.00 | 4 | 7 | 1 | 1 | 0 |
| Glycolonitrile | 45 | 107-16-4 | 57.05 | -1.61 | 2.03E-01 | 1000.00 | 2 | 3 | 1 | 1 | 0 |
| Lactonitrile | 46 | 78-97-7 | 71.08 | -0.94 | 1.19E-01 | 465.60 | 3 | 5 | 1 | 1 | 0 |
| Cyanogen | 47 | 460-19-5 | 52.04 | 0.07 | 4.30E+03 | 118.50 | 2 | 0 | 2 | 0 | 0 |
| Cyanobromide | 48 | 506-68-3 | 105.92 | -0.29 | 1.21E+01 | 108.40 | 1 | 0 | 1 | 0 | 0 |
| Cacodyl cyanide | 49 | 683-45-4 | 131.01 | 0.85 | 2.45E+00 | 9.27 | 3 | 6 | 1 | 0 | 0 |
| Phosphorous trifluoride | 50 | 7783-55-3 | 87.97 | 1.28 | 1.64E-08 | 10.16 | 0 | 0 | 0 | 0 | 0 |
| Methyl cyanoformate | 51 | 17640-15-2 | 85.06 | -1.10 | 4.27E+00 | 599.10 | 3 | 3 | 1 | 2 | 0 |
| 2,3,7,8-Tetrachlorodibenzodioxin | 52 | 1746-01-6 | 321.98 | 6.80 | 1.50E-09 | 0.00 | 12 | 4 | 0 | 2 | 3 |
| Lung injurants | |||||||||||
| Phosgene | 53 | 75-44-5 | 98.92 | -0.71 | 1.42E+03 | 475.10 | 1 | 0 | 0 | 1 | 0 |
| Diphosgene | 54 | 503-38-8 | 197.83 | 1.49 | 1.09E+01 | 2.39 | 2 | 0 | 0 | 2 | 0 |
| Chlorine | 55 | 7782-50-5 | 70.91 | 0.85 | 5.85E+03 | 6.30 | 0 | 0 | 0 | 0 | 0 |
| Perfluoroisobutene | 56 | 382-21-8 | 200.03 | 3.03 | 1.75E+03 | 0.11 | 4 | 0 | 0 | 0 | 0 |
| Ammonia | 57 | 7664-41-7 | 17.03 | -1.38 | 1.66E-13 | 1000.00 | 0 | 3 | 1 | 0 | 0 |
| Bromine | 58 | 7726-95-6 | 159.81 | 1.03 | 2.12E+02 | 33.60 | 0 | 0 | 0 | 0 | 0 |
| Hydrogen chloride | 59 | 7647-01-0 | 36.46 | 0.25 | 4.16E-08 | 42.37 | 0 | 0 | 0 | 0 | 0 |
| Methyl bromide | 60 | 74-83-9 | 94.94 | 1.19 | 1.62E+03 | 15.20 | 1 | 3 | 0 | 0 | 0 |
| Methyl isocyanate | 61 | 624-83-9 | 57.05 | 0.79 | 3.48E+02 | 29.20 | 2 | 3 | 1 | 1 | 0 |
| Osmium tetroxide | 62 | 20816-12-0 | 254.23 | 2.23 | 1.01E-11 | 0.28 | 0 | 0 | 0 | 4 | 0 |
| Phosphine | 63 | 7803-51-2 | 34.00 | -0.27 | 2.93E+04 | 0.00 | 0 | 3 | 0 | 0 | 0 |
| Phosphorus, elemental, white or yellow | 64 | 7723-14-0 | 30.97 | -0.27 | 3.00E-02 | 0.00 | 0 | 3 | 0 | 0 | 0 |
| Sulfuryl fluoride | 65 | 2699-79-8 | 102.06 | 0.41 | 1.28E+04 | 0.75 | 0 | 0 | 0 | 2 | 0 |
| Fluorine | 66 | 7782-41-4 | 38.00 | 0.22 | 2.02E+08 | 0.00 | 0 | 0 | 0 | 0 | 0 |
| Chloropicrin | 67 | 76-06-2 | 164.38 | 2.09 | 2.38E+01 | 1.62 | 1 | 0 | 1 | 2 | 0 |
| Disulfur decafluoride(Z) | 68 | 5714-22-7 | 254.10 | 3.06 | 5.38E-09 | 0.05 | 0 | 0 | 0 | 0 | 0 |
| Acrolein | 69 | 107-02-8 | 56.06 | -0.01 | 2.74E+02 | 212.00 | 3 | 4 | 0 | 1 | 0 |
| Ethyl bromoacetate | 70 | 105-36-2 | 167.00 | 1.12 | 1.68E+00 | 7.02 | 4 | 7 | 0 | 2 | 0 |
| Perchloromethyl mercaptan | 71 | 594-42-3 | 185.88 | 3.47 | 3.00E+00 | 0.06 | 1 | 0 | 0 | 0 | 0 |
| Phenylcarbylamine chloride | 72 | 622-44-6 | 174.03 | 2.54 | 1.78E-01 | 0.40 | 7 | 5 | 1 | 0 | 1 |
| Tetranitromethane | 73 | 509-14-8 | 196.03 | -2.05 | 8.42E+00 | 0.90 | 1 | 0 | 4 | 8 | 0 |
| Chlorotrifluoride | 74 | 7790-91-2 | 92.45 | 0.53 | 9.53E-08 | 7.84 | 0 | 0 | 0 | 0 | 0 |
| Perchloryl fluoride | 75 | 7616-94-6 | 102.45 | -3.22 | 4.51E-08 | 1000.00 | 0 | 0 | 0 | 3 | 0 |
| Cadmium oxide | 76 | 1306-19-0 | 128.41 | -0.07 | 4.14E-09 | 107.30 | 0 | 0 | 0 | 1 | 0 |
| Cadmium chloride | 77 | 10108-64-2 | 183.32 | -1.65 | 3.63E-10 | 1000.00 | 0 | 0 | 0 | 0 | 0 |
| Mercuric Chloride | 78 | 7487-94-7 | 271.50 | -0.22 | 5.93E-12 | 69.00 | 0 | 0 | 0 | 0 | 0 |
| Selenium dioxide | 79 | 7446-08-4 | 110.96 | -0.77 | 2.04E+00 | 491.80 | 0 | 0 | 0 | 2 | 0 |
| Trifluoronitrosomethane | 80 | 334-99-6 | 99.01 | 1.06 | 7.46E+03 | 14.58 | 1 | 0 | 1 | 1 | 0 |
| Trichloronitrosomethane | 81 | 3711-49-7 | 148.38 | 2.00 | 1.08E+02 | 1.51 | 1 | 0 | 1 | 1 | 0 |
| Nitric oxide | 82 | 10102-43-9 | 31.01 | 0.74 | 2.95E+05 | 26.90 | 0 | 1 | 1 | 1 | 0 |
| Nitrogen dioxide | 83 | 10102-44-0 | 46.01 | -0.58 | 6.12E-10 | 170.90 | 0 | 0 | 1 | 2 | 0 |
| Dinitrogen tetroxide | 84 | 10544-72-6 | 92.01 | 0.43 | 1.00E-11 | 52.92 | 0 | 0 | 2 | 4 | 0 |
| Sulfur dioxide | 85 | 7446-09-5 | 64.06 | -2.20 | 3.00E+03 | 107.00 | 0 | 0 | 0 | 2 | 0 |
| Ketene | 86 | 463-51-4 | 42.04 | -0.52 | 1.04E+04 | 363.00 | 2 | 2 | 0 | 1 | 0 |
| Methyl vinyl ketone | 87 | 78-94-4 | 70.09 | 0.41 | 9.13E+01 | 60.63 | 4 | 6 | 0 | 1 | 0 |
| Trifluoroacetyl chloride | 88 | 354-32-5 | 132.47 | -0.06 | 2.24E+02 | 100.40 | 2 | 0 | 0 | 1 | 0 |
| Salcomin | 89 | 14167-18-1 | 325.23 | 4.53 | 2.13E-10 | 0.00 | 16 | 14 | 2 | 2 | 2 |
| Fluomine dust | 90 | 62207-76-5 | 361.22 | 4.93 | 3.12E-10 | 0.00 | 16 | 12 | 2 | 2 | 2 |
| Uranium hexafluoride | 91 | 7783-81-5 | 352.02 | 0.21 | 8.65E-07 | 12.63 | 0 | 0 | 0 | 0 | 0 |
| Riot-Control Agents | |||||||||||
| Bromobenzyl cyanide | 92 | 5798-79-8 | 196.05 | 1.83 | 6.53E-03 | 0.68 | 8 | 6 | 1 | 0 | 1 |
| 1-Chloroacetophenone | 93 | 532-27-4 | 154.60 | 1.93 | 7.60E-03 | 1.64 | 8 | 7 | 0 | 1 | 1 |
| 2-chlorobenzilidene malononitrile | 94 | 2698-41-1 | 188.62 | 2.76 | 3.40E-05 | 0.12 | 10 | 5 | 2 | 0 | 1 |
| Xylyl bromide | 95 | 104-81-4 | 185.06 | 3.43 | 9.92E-02 | 0.06 | 8 | 9 | 0 | 0 | 1 |
| Bromoacetone | 96 | 598-31-2 | 136.98 | 0.11 | 9.00E+01 | 69.63 | 3 | 5 | 0 | 1 | 0 |
| Ethyl iodoacetate | 97 | 623-48-3 | 214.00 | 1.62 | 6.38E-01 | 1.52 | 4 | 7 | 0 | 2 | 0 |
| Benzyl chloride | 98 | 100-44-7 | 126.59 | 2.30 | 1.23E+00 | 0.53 | 7 | 7 | 0 | 0 | 1 |
| Benzyl bromide | 99 | 100-39-0 | 171.04 | 2.92 | 4.50E-01 | 0.20 | 7 | 7 | 0 | 0 | 1 |
| Capsaicin | 100 | 404-86-4 | 305.42 | 4.00 | 1.32E-08 | 0.00 | 18 | 27 | 1 | 3 | 1 |
| Chloromethyl chloroformate | 101 | 22128-62-7 | 128.94 | 0.39 | 2.77E+01 | 43.12 | 2 | 2 | 0 | 2 | 0 |
| Dibenz[b,f][1,4]oxazepine(CR) | 102 | 257-07-8 | 195.22 | 3.49 | 1.29E-04 | 0.00 | 13 | 9 | 1 | 1 | 3 |
| Thiophosgene | 103 | 463-71-8 | 114.98 | -0.15 | 1.16E+02 | 140.70 | 1 | 0 | 0 | 0 | 0 |
| Chloroacetone | 104 | 78-95-5 | 92.53 | 0.02 | 1.20E+01 | 90.00 | 3 | 5 | 0 | 1 | 0 |
| 1-Bromo-2-butanone | 105 | 816-40-0 | 151.00 | 0.60 | 3.63E+00 | 23.10 | 4 | 7 | 0 | 1 | 0 |
| Phenacyl bromide | 106 | 70-11-1 | 199.05 | 2.19 | 1.47E-02 | 0.60 | 8 | 7 | 0 | 1 | 1 |
| Iodoacetone | 107 | 3019-04-3 | 183.98 | 0.52 | 3.73E+00 | 18.81 | 3 | 5 | 0 | 1 | 0 |
| Allyl isothiocyanate | 108 | 57-06-7 | 99.15 | 2.15 | 3.70E+00 | 1.73 | 4 | 5 | 1 | 0 | 0 |
| Hexamethylene diisocyanate | 109 | 822-06-0 | 168.20 | 3.20 | 2.08E-02 | 0.12 | 8 | 12 | 2 | 2 | 0 |
| Crotonaldehyde | 110 | 4170-30-3 | 70.09 | 0.60 | 3.00E+01 | 181.00 | 4 | 6 | 0 | 1 | 0 |
| Psychomimetic agents | |||||||||||
| 3-quinuclidinyl benzilate | 111 | 6581-06-2 | 337.40 | 3.01 | 2.38E-10 | 0.20 | 21 | 23 | 1 | 3 | 2 |
| Phencyclidine | 112 | 77-10-1 | 243.40 | 4.69 | 1.91E-04 | 0.03 | 17 | 25 | 1 | 0 | 3 |
| Lysergic acid diethylamide | 113 | 50-37-3 | 323.44 | 2.95 | 2.04E-08 | 0.00 | 20 | 25 | 3 | 1 | 4 |
| Apomorphine | 114 | 58-00-4 | 267.33 | 2.30 | 8.72E-10 | 0.62 | 17 | 17 | 1 | 2 | 4 |
| Butyrophenone | 115 | 495-40-9 | 148.21 | 2.77 | 8.45E-02 | 0.33 | 10 | 12 | 0 | 1 | 1 |
| Etonitazene (EA-4941) | 116 | 911-65-9 | 396.49 | 5.11 | 3.28E-12 | 0.00 | 22 | 28 | 4 | 3 | 3 |
| Etorphine | 117 | 14521-96-1 | 411.55 | 2.79 | 2.88E-12 | 0.11 | 25 | 33 | 1 | 4 | 4 |
| Benactyzine (EA-2092) | 118 | 302-40-9 | 327.43 | 2.89 | 2.15E-08 | 0.29 | 20 | 25 | 1 | 3 | 2 |
| Ditran (CS-4297) | 119 | 8015-54-1 | 339.43 | 3.02 | 5.26E-09 | 0.26 | 19 | 27 | 1 | 3 | 3 |
| Dimethylheptylpyran (DMHP) | 120 | 32904-22-6 | 370.58 | 9.54 | 3.02E-09 | 0.00 | 25 | 38 | 0 | 2 | 3 |
| Pethidine | 121 | 57-42-1 | 247.34 | 2.72 | 8.43E-07 | 6.55 | 15 | 21 | 1 | 2 | 2 |
| Psilocybin | 122 | 520-52-5 | 284.25 | 1.00 | 1.90E-12 | 21.43 | 12 | 17 | 2 | 4 | 2 |
| Carfentanil | 123 | 59708-52-0 | 394.52 | 3.39 | 2.03E-10 | 0.00 | 24 | 30 | 2 | 3 | 3 |
| N-Ethyl-3-piperidyl benzilate (JB-318) | 124 | 3567-12-2 | 339.44 | 3.20 | 2.87E-10 | 0.14 | 21 | 25 | 1 | 3 | 3 |
| N-Methyl-3-piperidyl benzilate (JB-336 or LBJ) | 125 | 3321-80-0 | 325.41 | 2.71 | 7.80E-10 | 0.43 | 20 | 23 | 1 | 3 | 3 |
| Benperidol | 126 | 2062-84-2 | 381.45 | 3.91 | 1.28E-10 | 0.00 | 22 | 24 | 3 | 2 | 4 |
| Desflurane | 127 | 57041-67-5 | 168.04 | 1.20 | 6.64E+02 | 5.95 | 3 | 2 | 0 | 1 | 0 |
| Enflurane | 128 | 13838-16-9 | 184.49 | 2.10 | 2.27E+02 | 5.62 | 3 | 2 | 0 | 1 | 0 |
| Isoflurane | 129 | 26675-46-7 | 184.49 | 2.06 | 1.88E+02 | 4.47 | 3 | 2 | 0 | 1 | 0 |
| Halothane | 130 | 151-67-7 | 197.38 | 2.30 | 3.02E+02 | 4.07 | 2 | 1 | 0 | 0 | 0 |
| Sevoflurane | 131 | 28523-86-6 | 200.06 | 1.75 | 1.93E+02 | 1.41 | 4 | 3 | 0 | 1 | 0 |
| Pentazocine | 132 | 359-83-1 | 285.43 | 4.64 | 3.12E-07 | 0.06 | 19 | 27 | 1 | 1 | 1 |
| Procarbazine | 133 | 671-16-9 | 221.30 | 0.06 | 8.41E-07 | 1.48 | 12 | 19 | 3 | 1 | 1 |
| Vomiting Agents | |||||||||||
| Adamsite | 134 | 578-94-9 | 277.59 | 4.05 | 2.00E-13 | 0.00 | 12 | 9 | 1 | 0 | 3 |
| Diphenylchloroarsine | 135 | 712-48-1 | 264.59 | 4.52 | 1.80E-04 | 0.00 | 12 | 10 | 0 | 0 | 2 |
| Diphenylcyanoarsine | 136 | 23525-22-6 | 255.15 | 3.29 | 7.16E-06 | 0.02 | 13 | 10 | 1 | 0 | 2 |