JAZL/ChemGist-CHON huggingface dataset:
Compound: BENZIMIDAZOLE
SMILES: n1c2c(cccc2)[nH]c1
InChIKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
Synonyms: BENZIMIDAZOLE, 51-17-2, 1H-Benzimidazole, Benzoimidazole, 1,3-Benzodiazole, 3-Azaindole, Benziminazole, o-Benzimidazole, Benzoglyoxaline, Azindole, 1,3-Diazaindene, N,N'-Methenyl-o-phenylenediamine, NSC 759, NSC-759, E24GX49LD8, DTXSID8024573, CHEBI:41275, DTXCID704573, RefChem:5589, CHEBI:36622, 200-081-4, 1H-Benzo[d]imidazole, 1H-Benzoimidazole, 1H-1,3-benzodiazole, Benzimidazol, MFCD00005585, BZI, 1H-1,3-BENZIMIDAZOLE, benzimidazole phase betaetha, benzimidazole phase alphalpha, benzimidazole phase gammaamma, 26985-65-9, 1H-benzimidazol, CAS-51-17-2, CCRIS 5967, HSDB 2797, EINECS 200-081-4, bezimidazole, BRN 0109682, UNII-E24GX49LD8, benz-imidazole, AI3-03737, 4dsu, Benzimidazole, 98%, 1,3-Benzodiazole, BZI, BENZIMIDAZOLE [MI], Epitope ID:140095, SCHEMBL2862, SCHEMBL2863, SCHEMBL5837, SCHEMBL6009, BENZIMIDAZOLE [HSDB], WLN: T56 BM DNJ, SCHEMBL19432, SCHEMBL22950, SCHEMBL74789, 5-23-06-00196 (Beilstein Handbook Reference), MLS001066336, orb321972, SCHEMBL130544, SCHEMBL196628, SCHEMBL266753, SCHEMBL448485, SCHEMBL448763, SCHEMBL449014, SCHEMBL449578, SCHEMBL449814, SCHEMBL452033, SCHEMBL452243, SCHEMBL452446, SCHEMBL452667, SCHEMBL453001, SCHEMBL453002, SCHEMBL453116, BDBM7939, CHEMBL306226, F3366-5347, NSC759, SCHEMBL5752380, SCHEMBL15987494, SCHEMBL16861394, SCHEMBL17582898, SCHEMBL29358377, MSK5510, HMS2233D03, HMS3370L16, HY-Y1825, Tox21_202107, Tox21_303321, EBC-03198, SBB004294, STK397462, AKOS000119163, MSK5510-1000M, CS-W019944, DB02962, FB01168, PS-5765, NCGC00091255-01, NCGC00091255-02, NCGC00257173-01, NCGC00259656-01, SMR000471839, SY012765, DB-002016, B0054, NS00010836, ST50214470, EN300-33475, Benzimidazole Solution in Methanol, 1000ug/mL, C02009, D70829, F235007, Q415190, InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9
Theoretical properties:
molecular_formula: C7H6N2
molecular_weight: 118.14 g/mol
exact_mass: 118.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 28.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: RHOMBIC, BIPYRAMIDAL PLATES IN WATER
color: RHOMBIC, BIPYRAMIDAL PLATES IN WATER
boiling_point: greater than 680 °F at 760 mmHg (NTP, 1992)
melting_point: 338 to 342 °F (NTP, 1992)
solubility: less than 1 mg/mL at 63 °F (NTP, 1992)
vapor_pressure: 0.0000764 [mmHg]
Descriptions:
pubchem: 1H-benzimidazole is the 1H-tautomer of benzimidazole. It is a benzimidazole and a polycyclic heteroarene. It is a conjugate acid of a benzimidazolide. It is a tautomer of a 4H-benzimidazole, a 2H-benzimidazole and a 3aH-benzimidazole.
chebi: The 1<em>H</em>-tautomer of benzimidazole.
chembl: BENZIMIDAZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Benzimidazole is a heterocyclic aromatic organic compound.  This bicyclic compound may be viewed as fused rings of the aromatic compounds benzene and imidazole. It is a white solid that appears in form of tabular crystals.
Compound: 207740-22-5
SMILES: O(c1c(cc(OC)c(c1)CCC)CCN)C
InChIKey: PZJOKFZGPTVNBF-UHFFFAOYSA-N
Synonyms: 207740-22-5, 2,5-Dimethoxy-4-propylphenethylamine, RefChem:197426, 2C-P, 2-(2,5-Dimethoxy-4-propylphenyl)ethanamine, DPS1JI878J, Benzeneethanamine, 2,5-dimethoxy-4-propyl-, 2CP, UNII-DPS1JI878J, 2C P, 2-(2,5-Dimethoxy-4-propylphenyl)ethan-1-amine, 2-(2,5-Dimethoxy-4-(n)-propylphenyl)ethanamine, CHEMBL339136, SCHEMBL2562751, DEA No. 7524, SCHEMBL29376427, DTXSID30174849, PZJOKFZGPTVNBF-UHFFFAOYSA-N, FD171569, PD046571, DB-226458, NS00017740, 2,5-DIMETHOXY-4-PROPYLBENZENEETHANAMINE, 2-(2,5-Dimethoxy-4-propyl-phenyl)-ethylamine, Q209262
Theoretical properties:
molecular_formula: C13H21NO2
molecular_weight: 223.31 g/mol
exact_mass: 223.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 16
topological_polar_surface_area: 44.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2C (2C-x) is a general name for the family of psychedelic phenethylamines containing methoxy groups on the 2 and 5 positions of a benzene ring. Most of these compounds also carry lipophilic substituents at the 4 position, usually resulting in more potent and more metabolically stable and longer acting compounds.
Most of the early 2C drugs were developed by Alexander Shulgin in the 1970s and 1980s and were reviewed in his 1991 book PiHKAL (Phenethylamines I Have Known And Loved). 2C-B is the most popular of the 2C drugs. The prefix "2C" comes from the fact that they are phenethylamines rather than amphetamines and have two carbon atoms in their side chain, whereas the suffix (e.g., the "–B" or "bromo" in the case of 2C–B) refers to the substituent at the 4-position.
Compound: RefChem:1093000
SMILES: O1O[C@]2(O[C@@H]3C14[C@H]([C@@H](CC[C@H]4[C@@H](C)[C@H](O3)OC)C)CC2)C
InChIKey: SXYIRMFQILZOAM-LJXHFVHTSA-N
Synonyms: RefChem:1093000, Npc2729, Arthemeter, SCHEMBL83361, EBC-28022, AKOS015963083, AC-2065, EN300-20600179, (1R,4S,5R,8S,9R,10S,12R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane
Theoretical properties:
molecular_formula: C16H26O5
molecular_weight: 298.37 g/mol
exact_mass: 298.17802393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of <em>falciparum</em> malaria.
SMILES: O=C(O[C@@H]1OC2O[C@@]3(OO[C@@]24[C@H]([C@H](C)CC[C@H]4[C@H]1C)CC3)C)CCC(=O)O
InChIKey: FIHJKUPKCHIPAT-OQVGGOEXSA-N
Theoretical properties:
molecular_formula: C19H28O8
molecular_weight: 384.4 g/mol
exact_mass: 384.17841785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An artemisinin derivative that is the hemisuccinate ester of the lactol resulting from the reduction of the lactone carbonyl group of artemisinin. It is used, generally as the sodium salt, for the treatment of malaria.
Compound: Pentyl valerate
SMILES: O=C(OCCCCC)CCCC
InChIKey: FGPPDYNPZTUNIU-UHFFFAOYSA-N
Synonyms: Pentyl valerate, Pentyl pentanoate, Amyl valerate, 2173-56-0, Valeric Acid Pentyl Ester, N-Amyl N-valerate, DTXSID8042218, EINECS 218-528-7, NSC-76414, 694D4BU139, BRN 1754427, Pentyl ester of pentanoic acid, AI3-01269, DTXCID6022218, UNII-694D4BU139, 4-02-00-00872 (Beilstein Handbook Reference), Pentyl pentanoic acid, RefChem:171522, 218-528-7, FGPPDYNPZTUNIU-UHFFFAOYSA-N, n-Pentyl valerate, Pentanoic acid, pentyl ester, Amyl valerianate, Valeric acid, pentyl ester, 1-Pentyl n-valerate, Pentanoic Acid Pentyl Ester, MFCD00042904, NSC 76414, Amyl Pentanoate, Amylvalerianat, PENTYLVALERATE, Pentanoicacid,pentyl ester, SCHEMBL329057, SCHEMBL616258, orb1705710, SCHEMBL5256636, SCHEMBL6970553, SCHEMBL7293172, CHEMBL3187606, NSC76414, Tox21_302212, Pentyl valerate, >=97.0% (GC), AKOS015903246, NCGC00255847-01, SY053612, CAS-2173-56-0, DB-003757, NS00011979, P1929, Q3374901
Theoretical properties:
molecular_formula: C10H20O2
molecular_weight: 172.26 g/mol
exact_mass: 172.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 12
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Valeric acid or  pentanoic acid is a straight-chain alkyl carboxylic acid with the chemical formula CH3(CH2)3COOH. Like other low-molecular-weight carboxylic acids, it has an unpleasant odor.  It is found in the perennial flowering plant Valeriana officinalis, from which it gets its name. Its primary use is in the synthesis of its esters. Salts and esters of valeric acid are known as valerates or pentanoates. Volatile esters of valeric acid tend to have pleasant odors and are used in perfumes and cosmetics. Several, including ethyl valerate and pentyl valerate are used as food additives because of their fruity flavors.
Compound: cocaethylene
SMILES: O=C(O[C@@H]1[C@H](C(=O)OCC)[C@@H]2N(C)[C@H](C1)CC2)c3ccccc3
InChIKey: NMPOSNRHZIWLLL-XUWVNRHRSA-N
Synonyms: cocaethylene, Ethylcocaine, 529-38-4, Homococaine, Homocaine, Ethylbenzoylecgonine, benzoylecgonine ethyl ester, FJO3071W5Y, O-Benzoyl-l-ecgonine ethyl ester, DTXSID20873213, J21.586D, ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate, coca-ethylene, ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylate, RefChem:578250, DTXCID50820715, Cocaethyline, Ethyl benzoylecgonine, Benzoylethylecgonin, CHEBI:174315, Cocethyline, Cocaethylene; Benzoylethylecgonine, Ethyl cocaine, Cocaethylene (1mg/ml in Acetonitrile), Ethyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate, Ecgonine ethyl ester benzoate (ester), UNII-FJO3071W5Y, Cocaethylin, 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-, BRN 6117763, Cocaine-M Cocaethylene, COCAETHYLENE [MI], Epitope ID:2270797, SCHEMBL25282, 0-22-00-00209 (Beilstein Handbook Reference), Cocaethylene, analytical standard, Cocaethylene (Benzoylethylecgonine), 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, (1R-(exo,exo))-, Cocaethylene, 1mg/ml in Acetonitrile, HY-U00306, CS-7297, Cocaethylene (1 mg/ml in Acetonitrile), NS00010399, Q4586731, Cocaethylene (Benzoylethylecgonine) 0.1 mg/ml in Acetonitrile, Cocaethylene (Benzoylethylecgonine) 1.0 mg/ml in Acetonitrile, (1R,2R,3S,5S)-3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLIC ACID ETHYL ESTER, [1R-(exo,exo)]-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid ethyl ester, 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, (1R,2R,3S,5S)-, 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, (1R,2R,3S,5S)- (9CI)
Theoretical properties:
molecular_formula: C18H23NO4
molecular_weight: 317.4 g/mol
exact_mass: 317.16270821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cocaethylene is a benzoate ester.
wikipedia: Cocaethylene (ethylbenzoylecgonine) is the ethyl ester of benzoylecgonine. It is structurally similar to cocaine, which is the methyl ester of benzoylecgonine. Cocaethylene is formed by the liver in small amounts when cocaine and ethanol coexist in the blood. Cocaethylene was first synthesized in 1885; its side effects were identified in 1989.
Compound: 1-nitroimidazole
SMILES: O=[N+]([O-])n1cncc1
InChIKey: KUNMIWQQOPACSS-UHFFFAOYSA-N
Synonyms: 1-nitroimidazole, 1H-Imidazole, nitro-, 1-Nitro-1H-imidazole, 1235329-65-3, n-nitroimidazole, SCHEMBL10048, SCHEMBL159906, AKOS006286179, Q425059, Q56440812
Theoretical properties:
molecular_formula: C3H3N3O2
molecular_weight: 113.08 g/mol
exact_mass: 113.022526347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nitroimidazoles are the group of organic compounds consisting of an imidazole ring with at least one nitro group substituent. The term also refers to the class of antibiotics that have nitroimidazole in their structures. These antibiotics commonly include the 5-nitroimidazole positional isomer.
SMILES: O=[N+]([O-])c1oc(/C=N/NC(=O)N)cc1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A semicarbazone resulting from the formal condensation of semicarbazide with 5-nitrofuraldehyde. A broad spectrum antibacterial drug, although with little activity against <em>Pseudomonas</em> species, it is used as a local application for burns, ulcers, wounds and skin infections.
chembl: NITROFURAZONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Benzocyclobutene
SMILES: c12c(cccc1)CC2
InChIKey: UMIVXZPTRXBADB-UHFFFAOYSA-N
Synonyms: Benzocyclobutene, Bicyclo[4.2.0]octa-1,3,5-triene, 694-87-1, Bicyclo(4.2.0)octa-1,3,5-triene, MF7U8F3YLB, DTXSID3073927, CHEBI:87328, RefChem:118271, DTXCID1046502, 633-274-0, Benzocyclobutane, MFCD01321219, C8H8, 1,2-Dihydrobenzocyclobutene, cyclobutabenzene, Benzocyclobutene, 98%, bicyclo[4.2.0]octa-1(6),2,4-triene, UNII-MF7U8F3YLB, 1,2-dihydrocyclobutabenzene, SCHEMBL8700, SCHEMBL33555, SCHEMBL34906, SCHEMBL34907, orb3029307, SCHEMBL2144679, SCHEMBL3979789, SCHEMBL9630603, Benzocyclobutene, 1,2-dihydro-, SCHEMBL29351986, PDK0336, STL452965, AKOS004907664, CS-W016636, DS-4372, FB57841, SY052978, B3863, EN300-104400, F15000, F237869, Q420972, InChI=1/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H
Theoretical properties:
molecular_formula: C8H8
molecular_weight: 104.15 g/mol
exact_mass: 104.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzocyclobutene is a carbobicyclic compound that is benzene fused to a cyclobutane ring. It has a role as a metabolite.
chebi: A carbobicyclic compound that is benzene fused to a cyclobutane ring.
wikipedia: Benzocyclobutene (BCB) is a benzene ring fused to a cyclobutane ring. It has chemical formula C8H8. 
BCB is frequently used to create photosensitive polymers.  BCB-based polymer dielectrics may be spun on or applied to various substrates for use in Micro Electro-Mechanical Systems (MEMS) and microelectronics processing.  Applications include wafer bonding, optical interconnects, low-κ dielectrics, or even intracortical neural implants.
Compound: Pirolazamide
SMILES: O=C(N)C(c1ccccc1)(c2ccccc2)CCN3CC4N(CCC4)CC3
InChIKey: SEINJQWGYXAADT-UHFFFAOYSA-N
Synonyms: Pirolazamide, Pirolazamida, 39186-49-7, Pirolazamidum, SC-26438, GQN5BVM24W, Hexahydro-alpha,alpha-diphenylpyrrolo-(1,2-alpha)pyrazine-2(1H)-butyramide, RefChem:929352, UNII-GQN5BVM24W, Pirolazamide [USAN:INN], Pirolazamidum [INN-Latin], Pirolazamida [INN-Spanish], 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-diphenylbutanamide, Pirolazamide (USAN/INN), PIROLAZAMIDE [INN], PIROLAZAMIDE [USAN], SCHEMBL667160, CHEMBL2106959, DTXSID70865946, Hexahydro-alpha,alpha-diphenylpyrrolo(1,2-a)pyrazine-2(1H)-butyramide, NS00125266, D05509, Q7198070, 4-(Hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2,2-diphenylbutanamide, Pyrrolo(1,2-a)pyrazine-2(1H)-butanamide, hexahydro-alpha,alpha-diphenyl-, HEXAHYDRO-.ALPHA.,.ALPHA.-DIPHENYLPYRROLO(1,2-A)PYRAZINE-2(1H)-BUTANAMIDE, PYRROLO(1,2-A)PYRAZINE-2(1H)-BUTANAMIDE, HEXAHYDRO-.ALPHA.,.ALPHA.-DIPHENYL-
Theoretical properties:
molecular_formula: C23H29N3O
molecular_weight: 363.5 g/mol
exact_mass: 363.231062557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 49.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIROLAZAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pirolazamide (SC-26,438) is an antiarrhythmic agent that was never marked.
Compound: HU-210
SMILES: O1c2c(c(O)cc(c2)C(CCCCCC)(C)C)[C@@H]3CC(CO)=CC[C@H]3C1(C)C
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Synonyms: HU-210, HU 210, 112830-95-2, (-)-HU-210, HU210, (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol, 191042422P, DTXSID30150188, (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo(c)chromen-1-ol, RefChem:923084, DTXCID2072679, UNII-191042422P, CHEMBL307696, HU 210 (100?g/ml in Methanol), (6aR,10aR)-3-(1,1-Dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-6H-dibenzo[b,d]pyran-9-methanol, GTPL731, SCHEMBL1517460, HU-210, 1mg/ml in Methanol, SCHEMBL29372723, CHEBI:190326, HU-210, solid (air sensitive), A1H66, HU-210, 0.1mg/ml in Methanol, BDBM50067499, MFCD01074786, PDSP2_000201, AKOS024458716, FH23866, SB16778, HU 210 (100 ?g/ml in Methanol), NS00017266, Q411905, (6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol, (6aR,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxymethyl-6,6-dimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol, (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol, (6aR,10aR)-9-(Hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol, (6aR-trans)-3-(1,1-d  imethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-6H-dibenzo[b,d]pyran-9-methanol, 6H-DIBENZO(B,D)PYRAN-9-METHANOL, 3-(1,1-DIMETHYLHEPTYL)-6A,7,10,10A-TETRAHYDRO-1-HYDROXY-6,6-DIMETHYL-, (6AR,10AR)-
Theoretical properties:
molecular_formula: C25H38O3
molecular_weight: 386.6 g/mol
exact_mass: 386.28209507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: HU-210 is a 1-benzopyran.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: HU-210 is a synthetic cannabinoid that was first synthesized in 1988 from (1R,5S)-myrtenol by a group led by Raphael Mechoulam at the Hebrew University. HU-210 is 100 to 800 times more potent than natural THC from cannabis and has an extended duration of action. HU-210 has a binding affinity of 0.061 nM at CB1 receptors compared to 40.7 nM for Δ9-THC. The binding pose of HU-210 to the CB1 receptor is similar to other synthetic cannabinoids.
Compound: Phenol, nonyl-
SMILES: Oc1c(cccc1)CCCCCCCCC
InChIKey: SNQQPOLDUKLAAF-UHFFFAOYSA-N
Synonyms: Phenol, nonyl-, Nonyl phenol, n-Nonylphenol, DTXSID3021857, Hydroxyl No. 253, Prevostsel VON-100, RefChem:88777, Nonanal-methyl anthranilate, Nonyl phenol (mixed isomers), 79F6A2ILP5, DTXCID301285171, NSC-71410, 246-672-0, 25154-52-3, Nonylphenol, 2-Nonylphenol, o-Nonylphenol, 136-83-4, Phenol, 2-nonyl-, 24R8721A3S, 2-n-nonylphenol, UNII-24R8721A3S, 2-n-nonyl-phenol, EINECS 205-263-7, Ortho-n-nonyl-phenol, Nonylphenol (technical), SCHEMBL15886, SCHEMBL25974, BIDD:ER0079, SCHEMBL3601328, SCHEMBL5272182, SCHEMBL5272184, DTXSID9073125, SCHEMBL27871636, SCHEMBL29615949, MSK8703, MSK167551, MSK8703-100A, AKOS015889917, MSK8703-1000A, MSK167551-100M, AS-56574, NS00003975, 2-Nonylphenol Solution in Methanol, 100ug/mL, Nonylphenol (mixture of 2-, 3-, 4-isomers), Q27253871, Nonylphenol (mixture of 2-, 3-, 4-isomers) Solution in Acetonitrile, 1000ug/mL, Nonylphenol (mixture of 2-, 3-, 4-isomers) Solution in Acetonitrile, 100ug/mL
Theoretical properties:
molecular_formula: C15H24O
molecular_weight: 220.35 g/mol
exact_mass: 220.182715385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 8
heavy_atom_count: 16
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Pale-yellow, viscous liquid
color: Pale-yellow, viscous liquid
odor: Slight phenolic odor
boiling_point: 579 °F at 760 mmHg (USCG, 1999)
melting_point: Freezing point: -10 °C (sets to glass below this temperature)
density: 0.9494 at 77 °F (USCG, 1999) - Less dense than water; will float
solubility: In water, 4.90 mg/L at 25 °C
flash_point: 285 °F (USCG, 1999)
vapor_pressure: 0.000024 [mmHg]
Descriptions:
wikipedia: 1-Nonyl-4-phenol is an organic compound consisting of an n-nonyl group attached to the 4-position of phenol. The related nonylphenols with branched nonyl groups are commercially important detergents. It is used with mixed-metals stabilizers for heat stabilization of plastic and is a starting material for producing phenol resins. 1-Nonyl-4-phenol is insoluble in water, but soluble in organic compounds like benzene and heptane.
Compound: CYCLOPENTANE
SMILES: C1CCCC1
InChIKey: RGSFGYAAUTVSQA-UHFFFAOYSA-N
Synonyms: CYCLOPENTANE, Pentamethylene, 287-92-3, ciclopentano, cyclopentan, Zyklopentan, T86PB90RNU, DTXSID6024886, NSC-60213, DTXCID804886, CHEBI:23492, RefChem:129861, 206-016-6, MFCD00001356, HSDB 62, EINECS 206-016-6, NSC 60213, UN1146, UNII-T86PB90RNU, Cyclopentanes, trans-cyclopentane, CYCLOPENTANE [MI], Cyclopentane, HPLC Grade, WLN: L5TJ, CYCLOPENTANE [HSDB], EC 206-016-6, SCHEMBL1207, SCHEMBL2495, SCHEMBL2648, SCHEMBL5310, SCHEMBL104907, SCHEMBL135360, SCHEMBL146255, SCHEMBL216292, SCHEMBL312936, SCHEMBL2468301, SCHEMBL2992458, SCHEMBL3788025, SCHEMBL4132547, SCHEMBL4141163, CHEMBL1370850, Cyclopentane (ZEONSOLVaa? HP), Cyclopentane, analytical standard, Cyclopentane, reagent grade, 98%, NSC60213, Tox21_200202, AKOS015903084, UN 1146, NCGC00091776-01, NCGC00091776-02, NCGC00257756-01, CAS-287-92-3, PS-11988, DB-360220, Cyclopentane [UN1146]  [Flammable liquid], NS00004654, Q80260, Cyclopentane, for HPLC, >=75% cyclopentane basis, InChI=1/C5H10/c1-2-4-5-3-1/h1-5H, ASTM Method D5191 Vapor Pressure - 68.3kPa (9.91 psi), Cyclopentane, >=75% cyclopentane basis, spectrophotometric grade
Theoretical properties:
molecular_formula: C5H10
molecular_weight: 70.13 g/mol
exact_mass: 70.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Mild, sweet odor
boiling_point: 120.7 °F at 760 mmHg (USCG, 1999)
melting_point: -137 °F (USCG, 1999)
density: 0.74 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Insoluble (NIOSH, 2024)
flash_point: less than 20 °F (USCG, 1999)
vapor_pressure: 400 mmHg at 88 °F (NIOSH, 2024)
Descriptions:
pubchem: Cyclopentane is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a volatile organic compound, a cycloalkane and a member of cyclopentanes.
chebi: A cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes.
chembl: CYCLOPENTANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclopentane (also called C pentane) is a highly flammable alicyclic hydrocarbon with chemical formula C5H10 and CAS number 287-92-3, consisting of a ring of five carbon atoms each bonded with two hydrogen atoms above and below the plane. It is a colorless liquid with a petrol-like odor. Its freezing point is −94 °C and its boiling point is 49 °C. Cyclopentane is in the class of cycloalkanes, being alkanes that have one or more carbon rings. It is formed by cracking cyclohexane in the presence of alumina at a high temperature and pressure.
It was first prepared in 1893 by the German chemist Johannes Wislicenus.