Deep Data Chemical Compound Outline
Instant Data Availability
- Basically, the Deep Data listed in the Deep Data page are obtainable from any chemical compound consisting of consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atoms. Compounds containing other atoms are not applicable.
- The chemical compounds which have already been processed by the QSQN technology are classified and outlined below, so the Deep Data of the compounds presented below are instantly available. View How to Obtain Deep Data
- As of October 2022, more than 4 million compounds have been processed & stored in the Mol-instincts database and over 100,000 compounds per month are continuously added.
- The type, category, and/or functional group shown below may be useful for you to select a group of chemical compounds when you order the Deep Data. If you need to know whether a specific compound is available or not, please search your compound at Mol-Instincts database.
- It is still possible to obtain the Deep Data even if the chemical compounds you are looking for are not available in the Mol-Instincts Database yet. In this case, please request custom compounds described in the Deep Services page.
Classified by Compound Type
| Compounds Type | Carbon Range | Compound Category or Functional Group | Number of Compounds |
|---|---|---|---|
| Free Radicals | 0 – 23 | 384,565 | |
| Hydrocarbon Radicals | 1 – 23 | Hydrocarbon radicals | 284,033 |
| Non-Hydrocarbon Radicals | 0 – 10 | Hetero Radicals 1 - 10 Hetero (including atoms other than C and H) radicals | 100,532 |
| Hydrocarbons | 0 – 51 | 964,365 | |
| Alkane | 1 – 50 | Alkane (Paraffin) | 212,661 |
| Alkene | 2 – 44 | Alkene (Olefin) | 248,470 |
| Alkyne | 2 – 30 | Alkyne | 77,689 |
| Cyclo-Hydrocarbons | 3 – 51 | Cycloalkane(Cycloparaffins, Naphthenes), Cycloalkene(Cycloolefins), Cycloalkyene | 172,972 |
| Aromatics | 4 – 51 | Aromatics | 252,573 |
| Non-Hydrocarbons | 0 – 57 | 1,806,620 | |
| Including C, H, and/or O Atoms | 0 – 57 | O-heterocyclic, carbonyl compound, aldehyde, ketone, ketene, carbonyl hydrate, hemiacetal, acetal, enol, enolether, hydroxy compound, alcohol, prim. alcohol, sec. alcohol, tert. alcohol, 1,2-diol, phenol, 1,2-diphenol, enediol, ether, dialkylether, alkylarylether, diarylether, peroxide, hydroperoxide, carboxylic acid, carboxylic acid ester, lactone, carboxylic acid anhydride, carbonic acid monoester, carbonic acid diester, alpha-hydroxyacid, carboxylic acid deriv., carbonic acid deriv. | 267,551 |
| Including C, H, and/or N Atoms | 0 – 45 | N-heterocyclic, imine, hydrazone, aminal, enamine, hydrazine derivative, amine, prim. amine, prim. aliphat. amine, prim. aromat. amine, sec. amine, sec. aliphat. amine, sec. mixed amine (aryl alkyl), sec. aromat. amine, tert. amine, tert. aliphat. amine, tert. mixed amine, tert. aromat. amine, carboxylic acid amidine, carboxylic acid amidrazone, nitrile, guanidine, azide, azo compound, cyanate, carbodiimide | 140,291 |
| Including C, H, and/or S Atoms | 0 – 48 | S-heterocyclic, thiocarbonyl compound, thioacetal, thioether, disulfide, thiocarboxylic acid deriv., thiol, alkylthiol, arylthiol, thiocarbonic acid deriv., sulfenic acid deriv., thiocarboxylic acid, thiocarboxylic acid ester, thiolactone | 64,504 |
| Including C, H, O, and/or N Atoms | 0 – 49 | semicarbazone, oxime, oxime ether, oxime, oxime ether, hemiaminal, 1,2-aminoalcohol, hydroxylamine, carboxylic acid amide, carboxylic acid prim. amide, carboxylic acid sec. amide, carboxylic acid tert. amide, lactam, carboxylic acid hydrazide, carboxylic acid azide, hydroxamic acid, acyl cyanide, imido ester, oxohetarene, carboxylic acid amide acetal, carboxylic acid imide, carboxylic acid unsubst. imide, carboxylic acid subst. imide, urea, isourea, semicarbazide, isocyanate, nitroso compound, nitro compound, nitrite, nitrate, alpha-aminoacid | 569,900 |
| Including C, H, O and/or S Atoms | 0 – 39 | thiocarbonic acid monoester, thiocarbonic acid diester, sulfuric acid monoester, sulfuric acid diester, sulfonic acid, sulfonic acid ester, sulfone, sulfoxide, sulfinic acid, sulfinic acid ester, sulfinic acid ester, sulfinic acid ester, sulfuric acid deriv., sulfonic acid deriv., sulfinic acid deriv. | 93,977 |
| Including C, H, N and/or S Atoms | 0 – 36 | thiosemicarbazone, thiohemiaminal, thiolactam, imidothioester, thioxohetarene, thiourea, isothiourea, thiosemicarbazide, thiocyanate, isothiocyanate, thiocarbamic acid deriv. | 128,383 |
| Including C, H, N, O and/or S Atoms | 0 – 39 | thiocarbamic acid, thiocarbamic acid ester, sulfuric acid amide ester, sulfuric acid amide, sulfuric acid diamide, sulfonamide, sulfinic acid amide | 363,962 |
| Including C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As | 0 - 29 | fluoride, chloride, bromide, iodide, silanol, silane, phospholane, phosphinite, arsane | 178,052 |
Classified by Industrial Applications
| Industrial Process or Application | Carbon Range | Compound Type or Functional Group | Number of Compounds |
|---|---|---|---|
|
Thermal Cracking |
1 – 15 |
Alkane, Alkene, Alkyne, Aromatics, Hydrocarbon radicals |
492,015 |
|
Catalytic Cracking |
1 – 40 |
Alkane, Alkene, Aromatics, Cycloalkane |
801,994 |
|
Hydro Cracking |
1 – 19 |
Alkane, Cycloalkane, Aromatics, Hydrocarbon radicals |
769,932 |
|
Desulfurization |
1 – 20 |
Alkane, Alkene, Alkyne, Cycloalkane, Aromatics, alcohol, ether, ketone, aldehyde, carboxylic acid, carboxylic acid ester, N-heterocyclic, S-heterocyclic, Hetero radicals |
1,051,489 |
|
Isomerization |
4 – 15 |
Alkane, Alkene, Aromatics |
232,886 |
|
Catalytic Reforming |
6 – 15 |
Alkane, Alkene, Alkyne, Cycloalkane, Aromatics |
410,635 |
|
Combustion |
1 – 24 |
Alkane, Alkene, Alkyne, Cycloalkane, Aromatics, Hydrocarbon radicals, Hetero radicals, alcohol, ether, ketone, aldehyde, carboxylic acid, carboxylic acid ester, N-heterocyclic, S-heterocyclic |
1,404,373 |
|
Gas-To-Liquid (GTL, CH4 Reforming + Fischer-Tropsch) |
0 – 51 |
Parafin, Cyclo-parafin, Olefin, Cyclo-olefin, Diene, Aormatics, Alcohol, Phenol, Aldehyde, Carboxylic acid, Ester, Ketone, Acetal, Ether, Furan |
866,966 |
|
Coal-To-Liquid (CTL, Coal Gasification + Fischer-Tropsch) |
0 – 51 |
Parafin, Cyclo-parafin, Olefin, Cyclo-olefin, Diene, Aromatics, Alcohol, Phenol, Aldehyde, Carboxylic acid, Ester, Ketone, Acetal, Ether, Furan, Pyran, Pridine, Indole, Quinoline, Aniline, Nitrile, Phenazine, Carbazole, Thiophene, Hydrocarbon Radicals, Hetero Radicals |
1,258,301 |
|
Methanol-To-Olefin (MTO) / Methanol-To-Gasoline (MTG) |
0 – 51 |
Parafin, Olefin, Aromatics, Methanol, Dimethyl Ether, Water |
692,899 |
|
Drug-like Compounds |
0 - 31 |
aldehyde, ketone, oxime, oxime ether, ketene acetal derivative, carbonyl hydrate, hemiacetal, acetal, enol, enolether, alcohol, prim. alcohol, sec. alcohol, tert. alcohol, phenol, enediol, ether, dialkylether, alkylarylether, diarylether, peroxide, hydroperoxide, carboxylic acid, carboxylic acid ester, lactone, orthocarboxylic acid deriv., carboxylic acid orthoester, carboxylic acid anhydride, carbonic acid deriv., carbonic acid monoester, carbonic acid diester, alpha-hydroxyacid, imine, hydrazone, semicarbazone, thiosemicarbazone, aminal, enamine, hydrazine derivative, amine, prim. amine, prim. aliphat. amine, prim. aromat. amine, sec. amine, sec. aliphat. amine, sec. mixed amine (aryl alkyl), sec. aromat. amine, tert. amine, tert. aliphat. amine, tert. mixed amine, tert. aromat. amine, nitrile, acyl cyanide, iminohetarene, guanidine, thiosemicarbazide, azide, azo compound, carbodiimide, thioaldehyde, thioketone, thioacetal, thioether, disulfide, alkylthiol, arylthiol, sulfurous acid deriv, hemiaminal, hydroxylamine, carboxylic acid prim. amide, carboxylic acid sec. amide, carboxylic acid tert. amide, lactam, carboxylic acid hydrazide, hydroxamic acid, carboxylic acid amidine, carboxylic acid amidrazone, imido ester, oxohetarene, carboxylic acid amide acetal, carboxylic acid unsubst. imide, carboxylic acid subst. imide, carbamic acid deriv, carbamic acid, carbamic acid ester (urethane), urea, isourea, semicarbazide, cyanate, isocyanate, nitroso compound, nitro compound, nitrite, nitrate, alpha-aminoacid, thiohemiaminal, imidothioester, thioxohetarene, thiocyanate, isothiocyanate, thiocarboxylic acid, thiocarboxylic acid ester, thiolactone, thiocarboxylic acid amide, thiolactam, thiocarbonic acid deriv., thiocarbonic acid monoester, thiocarbonic acid diester, thiourea, isothiourea, sulfuric acid deriv., sulfuric acid monoester, sulfuric acid diester, sulfonic acid deriv., sulfonic acid, sulfonic acid ester, sulfone, sulfoxide, sulfinic acid deriv., sulfinic acid, sulfinic acid ester, sulfenic acid deriv., sulfenic acid, sulfenic acid ester, thiocarbamic acid deriv., thiocarbamic acid, thiocarbamic acid ester, sulfuric acid amide ester, sulfuric acid amide, sulfuric acid diamide, sulfonamide, sulfinic acid amide, sulfenic acid amide |
1,381,602 |
Classified by Fuels or Industrial Compounds
| Industrial Process or Application | Carbon Range | Compound Type or Functional Group | Number of Compounds |
|---|---|---|---|
| Gasoline | 5 – 12 | Alkane, Cycloalkane | 107,328 |
| Jet-fuel | 10 – 18 | Alkane, Aromatics | 172,066 |
| Diesel | 12 – 25 | Alkane, Alkene, Cycloalkane, Aromatics | 735,745 |
| Biodiesel | 12 – 19 | Alkane, Alkene, Cycloalkane, Aromatics | 672,784 |
| Soot | 13 – 24 | Aromatics | 248,624 |
| Naphtha | 1 – 15 | Alkane, Alkene, Alkyne, Aromatics | 274,262 |