JAZL/ChemGist-CHON huggingface dataset:
Compound: Homolycorine
SMILES: O=C1O[C@H]2[C@H]([C@@H]3N(CCC3=CC2)C)c4c1cc(OC)c(c4)OC
InChIKey: WXZAKVLYZHWSNF-KBRIMQKVSA-N
Synonyms: Homolycorine, 477-20-3, 9,10-Dimethoxy-1-methyllycorenan-7-one, T95J9AUU63, (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one, Lycorenan-7-one, 9,10-dimethoxy-1-methyl-, DTXSID80963902, (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno(3,4-g)indol-7-one, RefChem:146745, DTXCID901391627, (+)-homolycorine, NARCIPOETINE, Homolycorine Impurity 1, UNII-T95J9AUU63, orb2813828, SCHEMBL4373999, CHEMBL1221973, NS00094207, Q18349931, (1S,10R,17S)-4,5-dimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0{2,7}.0{13,17}]heptadeca-2,4,6,12-tetraen-8-one, (2)BENZOPYRANO(3,4-G)INDOL-7(1H)-ONE, 2,3,5,5A,11B,11C-HEXAHYDRO-9,10-DIMETHOXY-1-METHYL-, (5AR-(5A.ALPHA.,11B.ALPHA.,11C.BETA.))-, (5AR,11BS,11CS)-2,3,5,5A,11B,11C-HEXAHYDRO-9,10-DIMETHOXY-1-METHYL(2)BENZOPYRANO(3,4-G)INDOL-7(1H)-ONE, (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7(1H)-one, [2]Benzopyrano[3,4-g]indol-7(1H)-one, 2,3,5,5a,11b,11c-hexahydro-9,10-dimethoxy-1-methyl-, (5aR,11bS,11cS)-
Theoretical properties:
molecular_formula: C18H21NO4
molecular_weight: 315.4 g/mol
exact_mass: 315.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 48 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: HOMOLYCORINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Homolycorine is one of a number of toxic alkaloids found in various Amaryllidaceae species such as daffodils (Narcissus).
Compound: 5-hydroxy-2,5-dihydrofuran-2-one
SMILES: O=C1OC(O)C=C1
InChIKey: DUAZKLYNTLDKQK-UHFFFAOYSA-N
Synonyms: 5-hydroxy-2,5-dihydrofuran-2-one, 5-Hydroxy-2(5H)-furanone, 5-hydroxy-2[5h]-furanone, RefChem:536172, 832-905-9, 14032-66-7, 5-Hydroxyfuran-2(5H)-one, 2(5H)-Furanone, 5-hydroxy-, 2-hydroxy-2H-furan-5-one, MFCD00015554, CHEMBL310010, beta-Formylacrylic acid lactol, furan-2,4-dione, 5-hydroxy-5H-furan-2-one, SCHEMBL120200, SCHEMBL8894369, SCHEMBL8895785, 5-Hydroxy-2(5H)-furanone #, SCHEMBL20475059, DTXSID10930763, EAA97156, BDBM50080999, AKOS006283554, SB61080, SY022363, CS-0196767, EN300-94708, F11119, F500261, Q18349236
Theoretical properties:
molecular_formula: C4H4O3
molecular_weight: 100.07 g/mol
exact_mass: 100.016043985 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 46.5 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: 5-Hydroxy-2(5H)-furanone is a furanone derived from oxidation of furfural using singlet oxygen. This oxidation is carried out generally in methanol or ethanol with a sensitizer like methylene blue or Rose bengal. The mechanism of this reaction is depicted as below.
SMILES: O=[N+]([O-])c1oc(/C=C/2\C(=O)N(c3ccc(C(=O)OCC)cc3)NC2=O)cc1
InChIKey: ARGIPZKQJGFSGQ-LCYFTJDESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A PYR-41 that has (<i>Z</i>)-configuration.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Narciclasine
SMILES: O=C1N[C@@H]2C(=C[C@H](O)[C@H]([C@H]2O)O)c3c1c(O)c4OCOc4c3
InChIKey: LZAZURSABQIKGB-AEKGRLRDSA-N
Synonyms: Narciclasine, 29477-83-6, (2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, DTXSID70183677, 3,4,4a,5-Tetrahydro-2,3,4,7-tetrahydroxy-(1,3)dioxolo(4,5-j)phenanthridin-6(2H)-one, (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-(1,3)dioxolo(4,5-j)phenanthridin-6-one, RefChem:164832, DTXCID10106168, Lycorcidinol, Narciclasina, Lycoricidin-A, Nacriclasine, NSC266535, CHEMBL98745, (2s,3r,4s,4ar)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2h)-one, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S,3R,4S,4aR)-, MFCD01729949, (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one, NSC 266535, BRN 1087400, MLS002703039, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S,3R,4S,4aR)-; [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, [2S-(2a,3ss,4ss,4ass)]-; (+)-Lycoricidinol; (+)-Narciclasine; Lycoricidinol, Narciclasine (Standard), SCHEMBL625165, cid_619061, orb1296149, orb3140645, SCHEMBL29212047, CHEBI:70169, Narciclasine, >=98% (HPLC), BDBM50293603, EX-A14567, HY-16563R, AKOS024457767, FT74001, NSC-266535, (1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S-(2-alpha,3-beta,4-beta,4a-beta))-, (2S,3R,4S,4aR)-3,4,4a,5-Tetrahydro-2,3,4,7-tetrahydroxy-(1,3)dioxolo(4,5-j)phenanthridin-6(2H)-one, BP-25400, DA-56009, HY-16563, MS-24449, NCI60_002146, NS00094773, C08533, BRD-K06792661-001-01-9, Q18379239, (2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro-9H-[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S,3R,4S,4aR), [1,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, [2S-(2.alpha.,3.beta.,4.beta.,4a.beta.)]-, 3KF
Theoretical properties:
molecular_formula: C14H13NO7
molecular_weight: 307.25 g/mol
exact_mass: 307.06920175 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 128 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Narciclasine is a natural product found in Narcissus pseudonarcissus. It has a role as a metabolite.
chebi: A natural product found in <em>Narcissus pseudonarcissus</em>.
chembl: NARCICLASINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Narciclasine is a toxic alkaloid found in various Amaryllidaceae species.
Compound: Methylphenylpiracetam
SMILES: O=C1N([C@@H](C)[C@H](C1)c2ccccc2)CC(=O)N
InChIKey: ZTGRWYMPQCQTHD-ONGXEEELSA-N
Synonyms: Methylphenylpiracetam, DTXSID601031901, RefChem:1089710, DTXCID501516899, 1301211-78-8, E1R, 2-[(2S,3R)-2-methyl-5-oxo-3-phenylpyrrolidin-1-yl]acetamide, CHEMBL2391147, 2-((2S,3R)-2-Methyl-5-oxo-3-phenylpyrrolidin-1-yl)acetamide, orb1710590, SCHEMBL1902449, BDBM50435302, AKOS040732278, T10093L, DA-63073, MS-23335, HY-116463, CS-0065560, G16765, Q18388898, (4r,5s)-2-(5-methyl-2-oxo-4-phenyl-pyrrolidin-1-yl)-acetamide, 2-[(2S,3R)-2-methyl-5-oxo-3-phenyl-pyrrolidin-1-yl]acetamide
Theoretical properties:
molecular_formula: C13H16N2O2
molecular_weight: 232.28 g/mol
exact_mass: 232.121177757 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 63.4 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: Methylphenylpiracetam is a derivative of piracetam and a positive allosteric modulator of the sigma-1 receptor. It differs from phenylpiracetam by having a methyl group. 
E1R is the (4R,5S) stereoisomer of methylphenylpiracetam that has been shown to have the greatest effect on the modulation of the sigma-1 receptor.
SMILES: O=C(OC(C(=O)O)CC(=O)O)/C=C/c1cc(O)c(O)cc1
InChIKey: PMKQSEYPLQIEAY-DUXPYHPUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CAFFEOYLMALIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Cyclohexene oxide
SMILES: O1C2CCCCC12
InChIKey: ZWAJLVLEBYIOTI-UHFFFAOYSA-N
Synonyms: Cyclohexene oxide, 7-Oxabicyclo[4.1.0]heptane, 286-20-4, 1,2-EPOXYCYCLOHEXANE, Cyclohexene epoxide, Tetramethyleneoxirane, Cyclohexylene oxide, Cyclohexene 1-oxide, Cyclohexane, 1,2-epoxy-, Cyclohexane oxide, 1,2-Cyclohexene oxide, CCHO, DTXSID6024880, Cyclohexene, oxide, Cyclohexene-1-oxide, 7-Oxabicyclo(4.1.0)heptane, DTXCID404880, NSC-5218, NSC-128074, RefChem:129656, 206-007-7, 1XYE04C550, Cyclohexeneoxide, MFCD00005162, 7-oxa-bicyclo[4.1.0]heptane, Cyclohexene oxide, 98%, Cyclohexane,2-epoxy-, epoxycyclohexane, NSC 128074, WLN: T36 BOTJ, cis-Cyclohexene Oxide, cyclohexenoxide, CyHO, 1,2-epoxy-cyclohexane, SCHEMBL3219, SCHEMBL54699, SCHEMBL113684, SCHEMBL153192, SCHEMBL2892610, CHEMBL1361659, 7-oxa-bicyclo[4.1.0] heptane, NSC5218, Bicyclo[4.1.0]heptane, 7-oxa-, Tox21_201152, AC-293, BBL011411, NSC128074, SBB061377, STL146517, AKOS000117931, AKOS017342842, FC03420, NCGC00090763-01, NCGC00090763-02, NCGC00258704-01, CAS-286-20-4, PD193093, NS00002265, O0071, ST51047397, EN300-27482, F358319, Q2750068, F0001-0899, Z239871664, 25702-20-9
Theoretical properties:
molecular_formula: C6H10O
molecular_weight: 98.14 g/mol
exact_mass: 98.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
odor: STRONG ODOR
boiling_point: 129-130 °C
melting_point: GREATER THAN -10 °C
density: 0.967 @ 25 °C/4 °C
solubility: SOL IN ALC, ETHER, ACETONE; INSOL IN WATER
flash_point: 81 °C CC
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclohexene oxide is a cycloaliphatic epoxide. It can react in cationic polymerization to poly(cyclohexene oxide). As cyclohexene is monovalent, poly(cyclohexene oxide) is a thermoplastic.
Compound: Dibenzo[a,e]pyrene
SMILES: c12c3c4c5ccccc5c1cc6ccccc6c2ccc3ccc4
InChIKey: KGHMWBNEMFNJFZ-UHFFFAOYSA-N
Synonyms: Dibenzo[a,e]pyrene, 192-65-4, DIBENZO(A,E)PYRENE, Naphtho[1,2,3,4-def]chrysene, 1,2,4,5-Dibenzopyrene, DB(a,e)P, Naphtho(1,2,3,4-def)chrysene, Naptho(1,2,3,4-def)chrysene, SAC8PEK62H, DTXSID3052690, RefChem:132805, DTXCID3031288, Naphtho(1,2,3,4,def)chrysene, 205-891-1, Dibenzo[f,pqr]tetraphene, 1,2:4,5-Dibenzopyrene, hexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene, CCRIS 212, HSDB 4030, EINECS 205-891-1, UNII-SAC8PEK62H, BRN 2054070, dibenz[a,e]pyrene, Naphtho[1,2,3,4-def]chrysene; 1,2:4,5-Dibenzopyrene; Dibenzo[3,4:6,7]pyrene; Dibenzo[a,e]pyrene; Dibenzo(a,e)pyrene, DIBENZO (a.e) PYRENE (purity), 1,2:4,5-Dibenzpyrene, Dibenzo[a,e]pyrene 10 microg/mL in Cyclohexane, Dibenzo[a,e]pyrene 10 microg/mL in Acetonitrile, SCHEMBL55922, SCHEMBL7677680, SCHEMBL18546809, SCHEMBL18546810, SCHEMBL29731903, CHEBI:82442, MSK4325, DIBENZO(A,E)PYRENE [HSDB], DIBENZO(A,E)PYRENE [IARC], MFCD00040155, AKOS015913796, DB-044805, NS00019598, ST45021358, C19393, Q22979549, Dibenzo[a,e]pyrene, BCR(R) certified Reference Material
Theoretical properties:
molecular_formula: C24H14
molecular_weight: 302.4 g/mol
exact_mass: 302.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Pale yellow needles from xylene
color: Pale yellow needles from xylene
melting_point: 244.4 °C
solubility: Slightly soluble in ethanol, acetone, benzene, acetic acid; soluble in toluene and concentrated sulfuric acid
Descriptions:
pubchem: Dibenzo[a,e]pyrene can cause cancer according to an independent committee of scientific and health experts.
wikipedia: Dibenzopyrenes are a group of high molecular weight polycyclic aromatic hydrocarbons with the molecular formula C24H14.  There are five isomers of dibenzopyrene which differ by the arrangement of aromatic rings: dibenzo[a,e]pyrene, dibenzo[a,h]pyrene, dibenzo[a,i]pyrene, dibenzo[a,l]pyrene, and dibenzo[e,l]pyrene.
Dibenzopyrenes have been recognized for their suspected human carcinogenicity.  The most notable dibenzopyrene isomer, dibenzo[a,l]pyrene is a constituent of tobacco smoke and is thought to be 30 to 100 times more potent as a carcinogen than benzo[a]pyrene.  The four dibenzopyrene isomers; dibenzo[a,e]pyrene, dibenzo[a,h]pyrene, dibenzo[a,i]pyrene, dibenzo[a,l]pyrene are included in the list of 16 EU priority polycyclic aromatic hydrocarbons due to their mutagenicity and suspected human carcinogenicity.
Primary sources of dibenzopyrenes in the environment are combustion of wood and coal, gasoline and diesel exhaust, and tires.
Compound: Dibenzo[b,def]chrysene
SMILES: c12c3c4c5c(cccc5)cc3ccc1c6c(cccc6)cc2cc4
InChIKey: RXUSYFJGDZFVND-UHFFFAOYSA-N
Synonyms: Dibenzo[b,def]chrysene, 189-64-0, Dibenzo[a,h]pyrene, DIBENZO(A,H)PYRENE, 3,4,8,9-Dibenzopyrene, Dibenzo(b,def)chrysene, DB(a,h)P, 3,4,8,9-Dibenzpyrene, 1,2,6,7-Dibenzopyrene, 3,4:8,9-Dibenzopyrene, XR5R3V8BJK, DTXSID4059752, 3,4-8,9-dibenzopyrene, RefChem:132807, DTXCID8035972, 205-878-0, dibenzo[c,pqr]tetraphene, 3,4:8,9-Dibenzpyrene, hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene, DIBENZO (a,h) PYRENE (purity), Dibenzo[a,h]pyrene 10 microg/mL in Cyclohexane, Dibenzo[a,h]pyrene 10 microg/mL in Acetonitrile, HEXACYCLO[10.10.2.0(2),?.0?,(2)(3).0(1)(3),(1)?.0(2)?,(2)?]TETRACOSA-1,3,5,7,9,11,13(18),14,16,19,21,23-DODECAENE, 58615-36-4, CCRIS 213, HSDB 4028, EINECS 205-878-0, UNII-XR5R3V8BJK, BRN 2054067, Dibenzo[b,def]chrysene; 3,4:8,9-Dibenzopyrene; Dibenzo[a,h]pyrene, MFCD00039579, 3,4,8,9-Dibenzpyren, 1,2,6,7-Dibenzpyrene, 4-05-00-02802 (Beilstein Handbook Reference), SCHEMBL1288207, SCHEMBL18546815, SCHEMBL18546816, SCHEMBL30122951, CHEBI:82313, MSK4327, DIBENZO(A,H)PYRENE [HSDB], DIBENZO(A,H)PYRENE [IARC], AKOS024319583, FD62415, AS-57745, DB-044712, CS-0324091, D1005, NS00019596, C19222, D89758, Q26841300, Dibenzo[a,h]pyrene, BCR(R) certified Reference Material, Dibenzo[a,h]pyrene, vial of 10 mg, analytical standard
Theoretical properties:
molecular_formula: C24H14
molecular_weight: 302.4 g/mol
exact_mass: 302.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Golden-yellow plates, recrystallized from xylene or trichlorobenzene
color: Golden-yellow plates, recrystallized from xylene or trichlorobenzene
odor: Odorless
melting_point: 318 °C
solubility: Soluble in sulfuric acid
Descriptions:
pubchem: Dibenzo[a,h]pyrene can cause cancer according to an independent committee of scientific and health experts.
wikipedia: IARC group 3 substances, chemical mixtures and exposure circumstances are those that can not be classified in regard to their carcinogenicity to humans by the International Agency for Research on Cancer (IARC). This category is used most commonly for agents, mixtures and exposure circumstances for which the level of evidence of carcinogenicity is inadequate in humans and inadequate or limited in experimental animals. Exceptionally, agents (mixtures) for which the evidence of carcinogenicity is inadequate in humans, but sufficient in experimental animals may be placed in this category when there is strong evidence that the mechanism of carcinogenicity in experimental animals does not operate in humans. Agents, mixtures and exposure circumstances that do not fall into any other group are also placed in this category.
The IARC Monographs on which this list is based assess the hazard linked to the agents, they do not assess the cancer risk of the agents. The list is up-to-date as of January 2024.
Compound: DIBENZO(A,I)PYRENE
SMILES: c12c3c4c5c(cccc5)cc3ccc1cc6c(c2cc4)cccc6
InChIKey: TUGYIJVAYAHHHM-UHFFFAOYSA-N
Synonyms: DIBENZO(A,I)PYRENE, Benzo[rst]pentaphene, 189-55-9, Dibenzo[a,i]pyrene, Benzo(rst)pentaphene, Dibenzo(b,h)pyrene, DB(a,i)P, 3,4:9,10-Dibenzopyrene, 1,2:7,8-Dibenzpyrene, Dibenz(a,i)pyrene, Dibenz[a,i]pyrene, 1,2,7,8-Dibenzopyrene, RCRA waste number U064, 3,4:9,10-Dibenzpyrene, DTXSID9059751, 7FMI112D18, NSC-87521, 3,4,9,10-Dibenzpyrene, NSC87521, 3,4-9,10-dibenzopyrene, RefChem:132808, DTXCID3035971, 205-877-5, NSC 87521, Benzo(r,s,t)pentaphene, 3,4,9,10-Dibenzopyrene, CCRIS 214, HSDB 4027, EINECS 205-877-5, RCRA waste no. U064, BRN 1881370, UNII-7FMI112D18, 3,10-Dibenzpyrene, Benzo[r,t]pentaphene, 3,10-Dibenzopyrene, 1,7,8-Dibenzopyrene, 3,9,10-Dibenzopyrene, BENZO(RST)PENTACENE, Dibenzo-3,9,10-pyrene, NCIOpen2_009544, [3,4:9,10]Dibenzpyrene, Dibenzo-3,4,9,10-pyrene, orb1703507, SCHEMBL1096241, SCHEMBL29746490, CHEBI:82314, MSK4326, DIBENZO(A,I)PYRENE [HSDB], DIBENZO(A,I)PYRENE [IARC], MFCD00055882, AKOS015914060, DA-52509, hexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene, HY-124211, CS-0085882, NS00041814, Dibenz[a,i]pyrene 10 microg/mL in Isooctane, C19223, G76952, WLN: L D6 B66 P666 2AB A & J, Dibenz[a,i]pyrene 10 microg/mL in Acetonitrile, Dibenzo[a,i]pyrene 10 microg/mL in Acetonitrile, Q26841007
Theoretical properties:
molecular_formula: C24H14
molecular_weight: 302.4 g/mol
exact_mass: 302.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Greenish-yellow needles, prisms or lamellae
color: Greenish-yellow needles, prisms or lamellae
boiling_point: BP: 275 °C at 0.05 mm Hg
melting_point: 283.6 °C
solubility: Soluble in 1,4-dioxane, boiling glacial acetic acid (2 g/L) and boiling benzene (5 g/L); almost insoluble in diethyl ether and ethanol
Descriptions:
pubchem: Dibenzo[a,i]pyrene can cause cancer according to an independent committee of scientific and health experts.
wikipedia: Dibenzopyrenes are a group of high molecular weight polycyclic aromatic hydrocarbons with the molecular formula C24H14.  There are five isomers of dibenzopyrene which differ by the arrangement of aromatic rings: dibenzo[a,e]pyrene, dibenzo[a,h]pyrene, dibenzo[a,i]pyrene, dibenzo[a,l]pyrene, and dibenzo[e,l]pyrene.
Dibenzopyrenes have been recognized for their suspected human carcinogenicity.  The most notable dibenzopyrene isomer, dibenzo[a,l]pyrene is a constituent of tobacco smoke and is thought to be 30 to 100 times more potent as a carcinogen than benzo[a]pyrene.  The four dibenzopyrene isomers; dibenzo[a,e]pyrene, dibenzo[a,h]pyrene, dibenzo[a,i]pyrene, dibenzo[a,l]pyrene are included in the list of 16 EU priority polycyclic aromatic hydrocarbons due to their mutagenicity and suspected human carcinogenicity.
Primary sources of dibenzopyrenes in the environment are combustion of wood and coal, gasoline and diesel exhaust, and tires.
Compound: Dibenzo[a,l]pyrene
SMILES: c12c3c4c(cccc4ccc3cc5c1cccc5)c6c2cccc6
InChIKey: JNTHRSHGARDABO-UHFFFAOYSA-N
Synonyms: Dibenzo[a,l]pyrene, Dibenzo[def,p]chrysene, 191-30-0, 1,2,9,10-Dibenzopyrene, 1,2:3,4-Dibenzopyrene, DIBENZO(A,L)PYRENE, 4,5,6,7-Dibenzpyrene, DB(a,l)P, 2,3:4,5-Dibenzopyrene, Dibenzo(def,p)chrysene, Dibenzo(a,d)pyrene, Dibenzo(d,e,f,p)chrysene, 1,2,3,4-Dibenzpyrene, BA 51-090462, naphtho[1,2,3,4-pqr]tetraphene, G3X629VE4A, DTXSID9059753, NSC-90324, CHEBI:35861, Dibenzo[a,d]pyrene, NSC90324, hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene, naphtho(1,2,3,4-pqr)tetraphene, 1,2,3,4-dibenzopyrene, hexacyclo(10.10.2.02,7.08,24.015,23.017,22)tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene, Dibenzo (a,l) pyrene, RefChem:132813, DTXCID4036011, 205-886-4, Dibenzopyrene, NSC 90324, 1,2:9,10-Dibenzopyrene, dibenz[a,l]pyrene, CCRIS 210, HSDB 4029, EINECS 205-886-4, 2,3:4,5-Dibenzpyrene, BRN 2054068, UNII-G3X629VE4A, 1,4-Dibenzopyrene, DIBENZO (a.l) PYRENE (purity), 1,3,4-Dibenzpyrene, 4,6,7-Dibenzpyrene, Dibenzo[d,f,p]chrysene, 1,9,10-Dibenzopyrene, 4,5:6,7-Dibenzpyrene, Dibenzo[a,l]pyrene 10 microg/mL in Cyclohexane, Dibenzo[a,l]pyrene 10 microg/mL in Acetonitrile, SCHEMBL55923, Dibenzo[def pound notp]chrysene, SCHEMBL29876464, SCHEMBL31019665, DIBENZO(A,L)PYRENE [HSDB], DIBENZO(A,L)PYRENE [IARC], Dibenzo[a,l]pyrene, vial of 25 mg, MSK000303, AKOS024319580, DB-360230, NS00019597, C19174, WLN: L D66 K666 B6 2AB A & J, Q26840756, Dibenzo[a,l]pyrene, BCR(R) certified Reference Material
Theoretical properties:
molecular_formula: C24H14
molecular_weight: 302.4 g/mol
exact_mass: 302.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow plates from benzene/ethanol
color: Yellow plates from benzene/ethanol
odor: Odorless
boiling_point: 630.6 °C
melting_point: 164.5 °C
density: 1.28 g/cu cm
solubility: Water insoluble
Descriptions:
pubchem: Dibenzo[a,l]pyrene can cause cancer according to an independent committee of scientific and health experts.
wikipedia: Dibenzopyrenes are a group of high molecular weight polycyclic aromatic hydrocarbons with the molecular formula C24H14.  There are five isomers of dibenzopyrene which differ by the arrangement of aromatic rings: dibenzo[a,e]pyrene, dibenzo[a,h]pyrene, dibenzo[a,i]pyrene, dibenzo[a,l]pyrene, and dibenzo[e,l]pyrene.
Dibenzopyrenes have been recognized for their suspected human carcinogenicity.  The most notable dibenzopyrene isomer, dibenzo[a,l]pyrene is a constituent of tobacco smoke and is thought to be 30 to 100 times more potent as a carcinogen than benzo[a]pyrene.  The four dibenzopyrene isomers; dibenzo[a,e]pyrene, dibenzo[a,h]pyrene, dibenzo[a,i]pyrene, dibenzo[a,l]pyrene are included in the list of 16 EU priority polycyclic aromatic hydrocarbons due to their mutagenicity and suspected human carcinogenicity.
Primary sources of dibenzopyrenes in the environment are combustion of wood and coal, gasoline and diesel exhaust, and tires.