JAZL/ChemGist-CHON huggingface dataset:
Compound: 2,5-Norbornadiene
SMILES: C1=CC2C=CC1C2
InChIKey: SJYNFBVQFBRSIB-UHFFFAOYSA-N
Synonyms: 2,5-Norbornadiene, Bicyclo[2.2.1]hepta-2,5-diene, 121-46-0, Norbornadiene, Dicycloheptadiene, BICYCLO(2.2.1)HEPTA-2,5-DIENE, Bicyclo(2.2.1)heptadiene, UN2251, W9ZTQ75ZUS, 3,6-Methano-1,4-cyclohexadiene, NSC-13672, DTXSID1059523, UN-2251, Bicyclo[2.2.1]heptadiene, RefChem:83016, DTXCID6033669, 204-472-0, Bicycloheptadiene, 2,5-Norbornadiene (stabilized with BHT), MFCD00082301, NSC 13672, 16422-76-7, NBD, 8,9,10-Trinorborna-2,5-diene, EINECS 204-472-0, UNII-W9ZTQ75ZUS, AI3-24887, NORBORNADIENE [MI], SCHEMBL49289, SCHEMBL163870, SCHEMBL286236, SCHEMBL833978, SCHEMBL16702444, SCHEMBL16702687, SCHEMBL16702772, SCHEMBL16702773, SCHEMBL16703024, SCHEMBL16703160, SCHEMBL16703209, SCHEMBL16703230, SCHEMBL16703632, Bicyclo[2.2.1]-2,5-heptadiene, NSC13672, NSC167540, STL453640, AKOS005145646, AKOS015912918, AKOS016008675, bicyclo-(2,2,1)-hepta-2,5-diene, NSC-167540, Bicyclo[2.2.1]hepta-2,5-diene, 98%, 2,5-Norbornadiene, (stabilized with BHT), DB-243109, N0346, NS00023960, Bicyclo[2.2.1]hepta-2, dimer, stereoisomer, EN300-93414, bicyclo[2.2.1]hepta-2,5-diene,(Norbornadiene), F304282, Q726795, InChI=1/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H, Bicyclo(2,2,1)hepta-2,5-diene, inhibited or 2,5-Norborandiene, inhibited, Bicyclo[2.2.1]hepta-2,5-diene (polymerization inhibitor: BHT, 0.02%), 3,6-Methano-1,4-cyclohexadiene; Bicyclo[2.2.1]heptadiene; NSC 13672; Norbornadiene;, Bicyclo(2,2,1)hepta-2,5-diene, inhibited or 2,5-Norborandiene, inhibited [UN2251]  [Flammable liquid]
Theoretical properties:
molecular_formula: C7H8
molecular_weight: 92.14 g/mol
exact_mass: 92.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
flash_point: -6 °F (NFPA, 2010)
vapor_pressure: 25.5 [mmHg]
Descriptions:
wikipedia: Norbornadiene is an organic compound and a bicyclic hydrocarbon. Norbornadiene is of interest as a metal-binding  ligand, whose complexes are useful for homogeneous catalysis. It has been intensively studied owing to its high reactivity and distinctive structural property of being a diene that cannot isomerize (isomers would be anti-Bredt alkenes). Norbornadiene is also a useful dienophile in Diels-Alder reactions.
Compound: Quadricyclane
SMILES: C12C3C4C1C4CC23
InChIKey: DGZUEIPKRRSMGK-UHFFFAOYSA-N
Synonyms: Quadricyclane, 278-06-8, Tetracyclo[3.2.0.02,7.04,6]heptane, Oxaquadricyclane, [2.2.1.02,6.03,5]Quadricycloheptane, Tetracyclo(2.2.1.02,6.03,5)heptane, 8E0K9BG24C, Tetracyclo[3.2.0.0(2,7).0(4,6)]heptane, (2.2.1.02,6.03,5)QUADRICYCLOHEPTANE, TETRACYCLO(3.2.0.02,7.04,6)HEPTANE, EINECS 205-994-1, BRN 0906745, quadricyclene, UNII-8E0K9BG24C, tetracycloheptane, Tetracyclo(2.2.1.0(sup 2,6).0(sup 3,5))heptane, Tetracyclo(3.2.0.0(sup 2,7).0(sup 4,6))heptane, QUADRICYCLANE [MI], SCHEMBL1867007, DTXSID30182121, tetracyclo[3.2.0.0?,?.0?,?]heptane, NS00041495, Tetracyclo[2.2.1.0(2,6).0(3,5)]heptane, Tetracyclo[3.2.0.0<2,7>.0<4,6>]heptane, Tetracyclo[3.2.0.0~2,7~.0~4,6~]heptane, Q2913270
Theoretical properties:
molecular_formula: C7H8
molecular_weight: 92.14 g/mol
exact_mass: 92.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Quadricyclane is a strained, multi-cyclic hydrocarbon with the formula CH2(CH)6.  A volatile colorless liquid, it is highly strained molecule (78.7 kcal/mol). Isomerization of quadricyclane proceeds slowly at low temperatures. Because of quadricyclane's strained structure and thermal stability, it has been studied extensively.
Compound: Corannulene
SMILES: c12c3c4c(ccc5c4c6c3c(ccc6cc5)cc1)cc2
InChIKey: VXRUJZQPKRBJKH-UHFFFAOYSA-N
Synonyms: Corannulene, 5821-51-2, Dibenzo[ghi,mno]fluoranthene, Dibenzo(ghi,mno)fluoranthene, KFD2X7NT86, DTXSID80474164, RefChem:127955, DTXCID90424978, MFCD22124717, hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene, Hexacyclo(11.5.2.04,17.07,16.010,15.014,18)icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene, UNII-KFD2X7NT86, orb2945675, SCHEMBL3082401, SCHEMBL18221936, SCHEMBL29366481, EX-A8132, HY-W046846, MSK175113-100T, BS-53775, Corannulene Solution in Toluene, 100ug/mL, C2572, CS-0098550, E76360, F847840, Q417774, HEXACYCLO[11.5.2.0?,(1)?.0?,(1)?.0(1)?,(1)?.0(1)?,(1)?]ICOSA-1(18),2,4(17),5,7(16),8,10(15),11,13,19-DECAENE, hexacyclo[11.5.2.0?,(1)?.0?,(1)?.0(1)?,(1)?.0(1)?,(1)?]icosa-1,3,5,7,9,11,13,15,17,19-decaene
Theoretical properties:
molecular_formula: C20H10
molecular_weight: 250.3 g/mol
exact_mass: 250.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Corannulene is a polycyclic aromatic hydrocarbon with chemical formula C20H10. The molecule consists of a cyclopentane ring fused with 5 benzene rings, so another name for it is [5]circulene.  It is of scientific interest because it is a geodesic polyarene and can be considered a fragment of buckminsterfullerene.  Due to this connection and also its bowl shape, corannulene is also known as a buckybowl.  Buckybowls are fragments of buckyballs.  Corannulene exhibits a bowl-to-bowl inversion with an inversion barrier of 10.2 kcal/mol (42.7 kJ/mol) at −64 °C.
Compound: 3,5-DINITROSALICYLIC ACID
SMILES: O=[N+]([O-])c1c(O)c(C(=O)O)cc(c1)[N+](=O)[O-]
InChIKey: LWFUFLREGJMOIZ-UHFFFAOYSA-N
Synonyms: 3,5-DINITROSALICYLIC ACID, 609-99-4, 2-Hydroxy-3,5-dinitrobenzoic acid, 3,5-Dinitro-2-hydroxybenzoic acid, Benzoic acid, 2-hydroxy-3,5-dinitro-, 3,5-Dinitrosalicylate, 2ACT5NW8HU, CHEBI:53648, NSC-181, DTXSID9060576, RefChem:91630, DTXCID0042909, 210-204-3, Salicylic acid, 3,5-dinitro-, 3,5-Dinitro salicylic acid, MFCD00007104, C7H4N2O7, o-dinitrocarboxylphenol, o-DNCP, 3,5-dinitro-2-salicylic acid, 2-hydroxy-3,5-dinitro-benzoic acid, NSC 181, EINECS 210-204-3, BRN 2220661, 3,5-Dinitrosalicylate; 3,5-Dinitro-2-hydroxybenzoic acid, AI3-15341, 2-Hydroxy-3,5-dinitrobenzoicacid, 3,5-Dinitrosalicylic acid (lead salt) (dry) [Forbidden], A1BNY, UNII-2ACT5NW8HU, Epitope ID:117712, Salicylic acid,5-dinitro-, 3,5-dinitro-salicylic acid, Oprea1_730607, SCHEMBL125292, NSC181, orb1705639, CHEMBL2260697, SCHEMBL29350581, 3,5-DinitrosalicylsA currencyure, 3,5-Dinitrosalicylic acid, 98%, TCI-D 0850, BBL000693, SBB056812, STK369406, AKOS001586271, AKOS040744592, MSK70033-100A, AC-7850, CS-W010410, FD12042, s12284, NCGC00166042-01, 3,5-Dinitrosalicylic acid, p.a., 99%, AS-15533, SY014324, BENZOIC ACID,3,5-DINITRO,2-HYDROXY, D0850, D1134, NS00022488, ST45053548, 3,5-Dinitrosalicylic acid (lead salt) (dry), 3,5-Dinitrosalicylic Acid 100 ng/ml in Water, AG-205/03640014, F047071, Q223030, 3,5-Dinitro salicylic acid Solution in Acetonitrile, 100ug/mL, 3,5-Dinitrosalicylic acid, used in colorimetric determination of reducing sugars, InChI=1/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12
Theoretical properties:
molecular_formula: C7H4N2O7
molecular_weight: 228.12 g/mol
exact_mass: 228.00185047 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 149 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000002 [mmHg]
Descriptions:
pubchem: 3,5-dinitrosalicylic acid is a monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars. It has a role as a hapten. It is a monohydroxybenzoic acid and a C-nitro compound. It is functionally related to a salicylic acid.
chebi: A monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars.
chembl: 3,5-DINITROSALICYLIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,5-Dinitrosalicylic acid (DNS or DNSA, IUPAC name 2-hydroxy-3,5-dinitrobenzoic acid) is an aromatic compound that reacts with reducing sugars and other reducing molecules to form 3-amino-5-nitrosalicylic acid, which strongly absorbs light at 540 nm.
Compound: 3-Amino-5-nitrosalicylic acid
SMILES: O=[N+]([O-])c1cc(N)c(O)c(c1)C(=O)O
InChIKey: JFTUSFFYSRNFBA-UHFFFAOYSA-N
Synonyms: 3-Amino-5-nitrosalicylic acid, 3-Amino-2-hydroxy-5-nitrobenzoic acid, VYP8KK669F, EINECS 212-602-2, Benzoic acid, 3-amino-2-hydroxy-5-nitro-, DTXSID20232169, SALICYLIC ACID, 3-AMINO-5-NITRO-, RefChem:92930, DTXCID70154660, 212-602-2, JFTUSFFYSRNFBA-UHFFFAOYSA-N, 831-51-6, Benzoic acid,3-amino-2-hydroxy-5-nitro-, UNII-VYP8KK669F, SCHEMBL1877302, SCHEMBL29972818, 3-Amino-2-hydroxy-5-nitrobenzoic acid #, NS00038240, Q2823211
Theoretical properties:
molecular_formula: C7H6N2O5
molecular_weight: 198.13 g/mol
exact_mass: 198.02767130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Amino-5-nitrosalicylic acid is an aromatic compound that absorbs light strongly at 540 nm.  It is produced when 3,5-dinitrosalicylic acid reacts with a reducing sugar. In this reaction, the 3-nitro group (NOO−) is reduced to an amino group (NH2).
SMILES: Oc1c(ccc(c1)C(=N)N)/C=C/c2ccc(C(=N)N)cc2
InChIKey: TUESWZZJYCLFNL-DAFODLJHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: HYDROXYSTILBAMIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: 2,2-Dimethyl-1,3-dioxane-4,6-dione
SMILES: O=C1OC(OC(C1)=O)(C)C
InChIKey: GXHFUVWIGNLZSC-UHFFFAOYSA-N
Synonyms: 2,2-Dimethyl-1,3-dioxane-4,6-dione, 2033-24-1, Meldrum's acid, 1,3-Dioxane-4,6-dione, 2,2-dimethyl-, Isopropylidene malonate, Cyclic isopropylidene malonate, Malonic acid, cyclic isopropylidene ester, 2,2-Dimethyl-m-dioxane-4,6-dione, DD139RP1SC, NSC-71902, NSC-688343, DTXSID7051846, RefChem:156318, DTXCID5030402, 217-992-8, 2,2-Dimethyl-1,3-dioxan-4,6-dione, Meldrums acid, MFCD00006638, Malonic acid cyclic isopropylidene ester, cycl-Isopropylidene malonate, 2,2-Dimethyl-4,6-dioxo-m-dioxane, NSC 71902, AI3-39039, m-DIOXANE-4,6-DIONE, 2,2-DIMETHYL-, 2,2-dimethyl-4,6-dioxo-1,3-dioxane, 2,2-dimethyl-[1,3]dioxane-4,6-dione, NSC688343, MELDRUMIC ACID, MELDRUM ACID, EINECS 217-992-8, UNII-DD139RP1SC, BRN 0117310, Meidrum's Acid, Meldrum\'s acid, 2,6-dione, 2,2-PROPANEDIOL CYCLIC MALONATE, 2,6-dioxo-m-dioxane, EC 217-992-8, SCHEMBL5976, MELDRUM'S ACID [MI], 5-19-05-00008 (Beilstein Handbook Reference), 1,6-dione, 2,2-dimethyl-, orb1306435, SCHEMBL5281483, SCHEMBL5964898, m-Dioxane-4, 2,2-dimethyl-, N,N-Dimethyl-1-4-aminobilidine, ALBB-013484, CS-D1154, Dimethyl-[1,3]dioxane-4,6-dione, HY-Y0232, NSC71902, STR00259, CX1199, SBB071729, STK397458, 2,2-dimethyl-1,3-dioxane-4,6dione, 2,2-dimethyl-1,3-dioxane4,6-dione, 2,2dimethyl-1,3-dioxane-4,6-dione, AKOS000119035, AB00787, AC-2044, FC04271, 2,2 dimethyl-1,3 dioxane-4,6 dione, 2.2-dimethyl-1,3-dioxane-4,6-dione, 4,6-Diketo-2,2-dimethyl-1,3-dioxane, 2.2-dimethyl-[1,3]dioxane-4,6-dione, SY001708, 2, 2-dimethyl-1,3-dioxane-4, 6-dione, 2,2-dimethyl-[1,3]-dioxan-4,6-dione, 2,2-dimethyl-[1,3]-dioxane-4,6-dione, M0799, NS00005683, ST45026906, EN300-19266, 2,2-Dimethyl-1,3-dioxane-4,6-dione, 98%, F032739, Q421283, F3096-1700, InChI=1/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H, Malonic acid cyclic isopropylidene ester, Meldrum's acid, cycl-Isopropylidene malonate
Theoretical properties:
molecular_formula: C6H8O4
molecular_weight: 144.12 g/mol
exact_mass: 144.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Meldrum's acid or 2,2-dimethyl-1,3-dioxane-4,6-dione is an organic compound with formula C6H8O4.  Its molecule has a heterocyclic core with four carbon and two oxygen atoms; the formula can also be written as [−O−C(CH3)2−O−(C=O)−CH2−(C=O)−].
It is a crystalline colorless solid that is sparingly soluble in water and which decomposes on heating to carbon dioxide, acetone, and a ketene.  Its synthesis was first reported in 1908 by Andrew Norman Meldrum, for whom it is named.  Meldrum incorrectly concluded that it was a carboxylic acid based on its acidity; the correct bislactone structure was not reported until 1948.
SMILES: O=C(N[C@@H](CO)C)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: SQKRUBZPTNJQEM-FQPARAGTSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: METHANANDAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 16543-55-8
SMILES: O=NN1[C@H](c2cnccc2)CCC1
InChIKey: XKABJYQDMJTNGQ-VIFPVBQESA-N
Synonyms: 16543-55-8, N'-Nitrosonornicotine, N-NITROSONORNICOTINE, Nitrosonornicotine, 1'-Nitrosonornicotine, anti-N'-Nitrosonornicotine, Nicotine, 1'-demethyl-1'-nitroso-, 1'-Demethyl-1'-nitrosonicotine, 1'-Nitroso-1'-demethylnicotine, 1'-Desmethyl-1'-nitrosonicotine, (S)-N'-Nitrosonornicotine, 1-Nitroso-2-(3-pyridyl)pyrrolidine, Nicotine, 1'-nitroso-1'-demethyl-, X656TZ86DX, Pyridine, 3-(1-nitroso-2-pyrrolidinyl)-, (S)-, DTXSID4021476, SYN-N'-NITROSONORNICOTINE, Pyridine, 3-((2S)-1-nitroso-2-pyrrolidinyl)-, N-nitrosonor-nicotine, RefChem:830864, DTXCID401476, 1'-Demethyl-1'-nitroso-nicotine, 635-909-7, (2S)-N'-Nitrosonornicotine, 3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine, (S)-3-(1-Nitrosopyrrolidin-2-yl)pyridine, 7-amino-a-tetralone, NNN, CCRIS 1218, HSDB 5114, UNII-X656TZ86DX, (S)-NNN, (S)-3-(1-Nitroso-2-pyrrolidinyl)pyridine, (S)-N-nitrosonornicotine, Na(2)-Nitrosonornicotine, (2S)-N-Nitrosonornicotine, N'-nitrosonornicotine (NNN), SCHEMBL166107, orb2802276, SCHEMBL29349441, XKABJYQDMJTNGQ-VIFPVBQESA-N, N-NITROSONORNICOTINE [HSDB], EBC-53041, MSK4901-100L, N'-NITROSONORNICOTINE [IARC], 3-(1-Nitroso-2-pyrolidinyl)pyridine, AKOS006273165, AS-85907, FN153274, CS-0767564, NS00073882, G78326, EN300-7476393, Q10859673, Q55135137, N-Nitrosonornicotine Solution in Dichloromethane, 100_g/mL
Theoretical properties:
molecular_formula: C9H11N3O
molecular_weight: 177.20 g/mol
exact_mass: 177.090211983 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 45.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow oil
color: Yellow oil
boiling_point: 309 °F at 0.2 mmHg (NTP, 1992)
melting_point: 117 °F (NTP, 1992)
solubility: Insoluble (NTP, 1992)
vapor_pressure: 0.000512 [mmHg]
Descriptions:
pubchem: N-Nitrosonornicotine can cause cancer according to an independent committee of scientific and health experts.
wikipedia: IARC group 1 carcinogens are substances, chemical mixtures, and exposure circumstances which have been classified as carcinogenic to humans by the International Agency for Research on Cancer (IARC). This category is used when there is sufficient evidence of carcinogenicity in humans. Exceptionally, an agent (chemical mixture) may be placed in this category when evidence of carcinogenicity in humans is less than sufficient, but when there is sufficient evidence of carcinogenicity in experimental animals and strong evidence in exposed humans that the agent (mixture) acts through a relevant mechanism of carcinogenicity.
This list focuses on the hazard linked to the agents. This means that while carcinogens are capable of causing cancer, it does not take their risk into account, which is the probability of causing a cancer, given the level of exposure to this carcinogen.
The list is up to date as of January 2026, including all agents classified by Volumes 1–140 of the IARC Monographs.
Compound: Butylone
SMILES: O=C(c1cc2OCOc2cc1)C(NC)CC
InChIKey: CGKQZIULZRXRRJ-UHFFFAOYSA-N
Synonyms: Butylone, bk-MBDB, butylone bk-MBDB, 2-methylamino-1-(3,4-methylenedioxyphenyl)butan-1-one, 802575-11-7, X72T4EQ4FQ, DEA No. 7541, beta-keto-N-methylbenzodioxolylbutanamine, 1-(1,3-benzodioxol-5-yl)-2-(methylamino)butan-1-one), J2.528.306F, DTXSID001024651, RefChem:571866, DTXCID20842267, Butylone hydrochloride, Butylone (hydrochloride), 1-(1,3-benzodioxol-5-yl)-2-(methylamino)butan-1-one, Butylone [Designer Drug], UNII-X72T4EQ4FQ, 1-Butanone, 1-(1,3-benzodioxol-5-yl)-2-(methylamino)-, hydrochloride (1:1), SCHEMBL1838487, SCHEMBL29416771, CGKQZIULZRXRRJ-UHFFFAOYSA-N, CHEBI:189244, 1-BUTANONE, 1-(1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)-, NS00007778, .BETA.-KETO-N-METHYLBENZODIOXOLYLBUTANAMINE, Q4100204, 1-(3,4-Methylenedioxyphenyl)-2-methylamino-1-butanone, beta-Keto-N-methylbenzodioxolylpropylamine, hydrochloride, BUTYROPHENONE, 2-(METHYLAMINO)-3',4'-(METHYLENEDIOXY)-
Theoretical properties:
molecular_formula: C12H15NO3
molecular_weight: 221.25 g/mol
exact_mass: 221.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Butylone is a butanone.
wikipedia: Butylone, also known as β-keto-N-methylbenzodioxolylbutanamine (βk-MBDB), is a psychoactive drug of the phenethylamine, amphetamine, phenylisobutylamine, and cathinone families. It is the β-keto (substituted cathinone) analogue of MBDB and the substituted methylenedioxyphenethylamine analogue of buphedrone.
Compound: PERYLENE
SMILES: c12c3c4c5c(ccc4)cccc5c1cccc2ccc3
InChIKey: CSHWQDPOILHKBI-UHFFFAOYSA-N
Synonyms: PERYLENE, 198-55-0, peri-Dinaphthalene, Perilene, Dibenz[de,kl]anthracene, alpha-Perylene, Dibenz(de,kl)anthracene, DTXSID4047753, 5QD5427UN7, NSC-6512, CHEBI:29861, Peri Dinaphthalene, RefChem:171884, DTXCID9027736, 205-900-9, Perylen, MFCD00004142, F0123-0004, 69736-15-8, CCRIS 1231, HSDB 6767, NSC 6512, EINECS 205-900-9, UNII-5QD5427UN7, Perylene-1,2,3,4,5,6,7,8,9,10,11,12-d12, .alpha.-Perylene, Perylene 10 microg/mL in Cyclohexane, Perylene, >=99%, PERYLENE [HSDB], PERYLENE [IARC], PERYLENE [MI], Perylene 2000 microg/mL in Dichloromethane, SCHEMBL26440, Perylene, analytical standard, SCHEMBL150633, SCHEMBL989382, orb2939900, SCHEMBL1046556, SCHEMBL1047442, SCHEMBL1047443, SCHEMBL1081612, SCHEMBL1353143, SCHEMBL1683365, SCHEMBL2236436, SCHEMBL2237193, SCHEMBL2405885, SCHEMBL2407073, SCHEMBL2407910, SCHEMBL2408262, SCHEMBL2408383, SCHEMBL2408476, SCHEMBL2408688, SCHEMBL2408908, SCHEMBL2409577, SCHEMBL2410185, SCHEMBL2410430, SCHEMBL2411403, SCHEMBL2413155, CHEMBL4296691, SCHEMBL29906043, MSK4339, NSC6512, Perylene (purified by sublimation), SMSSF-0061159, SBB061396, AKOS003617771, Perylene, sublimed grade, >=99.5%, FD52493, HY-W090294, Perylene 10 microg/mL in Acetonitrile, AS-17363, SY049661, DB-045012, CS-0134016, NS00007842, P0078, P1629, ST45022189, C19497, F468678, Q417674, InChI=1/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12
Theoretical properties:
molecular_formula: C20H12
molecular_weight: 252.3 g/mol
exact_mass: 252.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow to colorless crystals from toluene
color: Yellow to colorless crystals from toluene
boiling_point: 350-400 (sublimes)
melting_point: 273-274 °C
density: 1.35
solubility: In water, 0.0004 mg/L at 25 °C
vapor_pressure: 0.00000001 [mmHg]
Descriptions:
pubchem: Perylene is an ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. It is an ortho- and peri-fused polycyclic arene and a member of perylenes.
chebi: An <em>ortho</em>- and <em>peri</em>-fused polycyclic arene comprising of five benzene rings that is anthracene in which the <em>d,e</em> and <em>k,l</em> sides are fused to benzene rings.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Perylene or perilene is a polycyclic aromatic hydrocarbon with the chemical formula C20H12, occurring as a brown solid.  It or its derivatives may be carcinogenic, and it is considered to be a hazardous pollutant.  In cell membrane cytochemistry, perylene is used as a fluorescent lipid probe. It is the parent compound of a class of rylene dyes.
Compound: 1-Pyrazoline
SMILES: N1=NCCC1
InChIKey: DNXIASIHZYFFRO-UHFFFAOYSA-N
Synonyms: 1-Pyrazoline, 4,5-dihydro-3H-pyrazole, SCHEMBL92728, SCHEMBL3001674, SCHEMBL3959865, SCHEMBL4503882, DNXIASIHZYFFRO-UHFFFAOYSA-N, Q7263415
Theoretical properties:
molecular_formula: C3H6N2
molecular_weight: 70.09 g/mol
exact_mass: 70.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 24.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pyrazoline is a heterocyclic chemical compound with the molecular formula C3H6N2. Pyrazoline and its derivatives are intermediates in the synthesis of more complex chemical compounds.
Compound: 2-Pyrazoline
SMILES: N=1NCCC1
InChIKey: MCGBIXXDQFWVDW-UHFFFAOYSA-N
Synonyms: 2-Pyrazoline, 109-98-8, 4,5-Dihydro-1H-pyrazole, 1H-Pyrazole, 4,5-dihydro-, 4,5-dihydropyrazole, W1YN47L98V, EINECS 203-725-2, 2-PYRAZOLINE [MI], .DELTA.2-PYRAZOLINE, DTXSID80870460, DELTA2-PYRAZOLINE, RefChem:483332, DTXCID00818182, 203-725-2, InChI=1/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H, 36118-45-3, Pyrazole, dihydro-, MFCD00059715, EINECS 252-878-1, UNII-W1YN47L98V, pyrazole, 4,5-dihydro-, SCHEMBL2827, SCHEMBL8658, SCHEMBL9262, SCHEMBL9473, SCHEMBL18744, SCHEMBL22581, SCHEMBL22707, SCHEMBL9905669, SCHEMBL9905671, SCHEMBL10843429, AKOS027470068, 4,5-Dihydro-1H-pyrazole, AldrichCPR, GS-5535, CS-0205014, NS00041172, P0547, F12428, F512966, Q27292205
Theoretical properties:
molecular_formula: C3H6N2
molecular_weight: 70.09 g/mol
exact_mass: 70.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 24.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pyrazoline is a heterocyclic chemical compound with the molecular formula C3H6N2. Pyrazoline and its derivatives are intermediates in the synthesis of more complex chemical compounds.