JAZL/ChemGist-CHON huggingface dataset:
Compound: Irofulven
SMILES: O=C1C=2C(=C(C)C3([C@]1(O)C)CC3)C(CO)=C(C2)C
InChIKey: NICJCIQSJJKZAH-AWEZNQCLSA-N
Synonyms: Irofulven, 158440-71-2, (-)-Irofulven, 6-Hydroxymethylacylfulvene, MGI-114, (hydroxymethyl)acylfulvene, 6-(Hydroxymethyl)acylfulvene, Irofulvene, Irofulveno, NSC-683863, MGI114, MGI.114, 6B799IH05A, LP-100, DTXSID50166423, HMAF cpd, irofulvenum, RefChem:791295, DTXCID5088914, (6'R)-6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethyl-6',7'-dihydrospiro(cyclopropane-1,5'-indene)-7'-one, HMAF, MGI 114, (R)-Irofulven, NSC 683863, (5'R)-5'-hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one, (6'R)-6'-Hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethylspiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethyl-, (6'R)-, (R)-6'-Hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethylspiro(cyclopropane-1,5'-(5H)inden)-7'(6'H)-one, Acylfulvene, 6-(hydroxymethyl)-, Irofulven [USAN:INN], UNII-6B799IH05A, (-)-(Hydroxymethyl)acylfulvene, IROFULVEN [INN], IROFULVEN [MI], Irofulven (USAN/INN), IROFULVEN [USAN], IROFULVEN [WHO-DD], SCHEMBL8800, CHEMBL118218, orb1703352, CHEBI:135002, NICJCIQSJJKZAH-AWEZNQCLSA-N, GLXC-05790, BDBM50410835, MFCD00931906, NSC683863, AKOS027256650, DB05786, FI24650, (R)-6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one, HY-14429, MS-23493, NCI60_030149, Spiro(cyclopropane-1,5'(5H)-inden)-7'(6'H)-one, 6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethyl-, (R)-, CS-0003353, NS00069566, D04614, G12892, Q6072197, (5'R)-5'-hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethyl-spiro[cyclopropane-1,6'-indene]-4'-one, (6 inverted exclamation markaR)-6 inverted exclamation marka-Hydroxy-3 inverted exclamation marka-(hydroxymethyl)-2 inverted exclamation marka,4 inverted exclamation marka,6 inverted exclamation marka-trimethylspiro[cyclopropane-1,5 inverted exclamation marka-[5H]inden]-7 inverted exclamation marka(6 inverted exclamation markaH)-one, (6'R)-6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one
Theoretical properties:
molecular_formula: C15H18O3
molecular_weight: 246.30 g/mol
exact_mass: 246.125594432 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Irofulven is a member of cyclohexenones.
chembl: IROFULVEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Irofulven or 6-hydroxymethylacylfulvene (also known as HMAF and MGI-114) is an experimental cancer drug. It belongs to the family of drugs called alkylating agents.
It inhibits the DNA replication of cultured cells deficient in the nucleotide excision repair pathway.
Irofulven is an analogue of illudin S, a sesquiterpene toxin found in the Jack 'o' Lantern mushroom (Omphalotus illudens). The compound was originally synthesized by Dr. Trevor McMorris and found to have anticancer properties in mice by Dr. Michael J Kelner.
SMILES: O=C(O)/C=C(/C=C/C=C(/C=C/c1c(c(c(OC)cc1C)C)C)\C)\C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ACITRETIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: 531-95-3
SMILES: O1c2c(ccc(c2)O)C[C@H](C1)c3ccc(O)cc3
InChIKey: ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Synonyms: 531-95-3, Equol, (S)-Equol, (-)-(S)-Equol, (-)-Equol, S-Equol, 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3S)-, 4',7-Dihydroxyisoflavan, 4',7-Isoflavandiol, (S)-(-)-4',7-Isoflavandiol, (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol, 2T6D2HPX7Q, (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol, DTXSID0022309, (3S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol, 3' Hydroxy Equol, 6' Hydroxy Equol, 4' O Methyl Equol, Equol, 4'-O-Methyl, RefChem:591031, 4' methoxy 7 isoflavanol, DTXCID402309, 208-522-2, (S)-3-(4-Hydroxyphenyl)chroman-7-ol, (S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol, MFCD00200962, (3S)-3-(4-hydroxyphenyl)chroman-7-ol, CHEMBL198877, CCRIS 9222, 7,4'-Isoflavandiol, (3S)-Equol, EINECS 208-522-2, Equol, (-)-, UNII-2T6D2HPX7Q, AUS-131, 3-(4-Hydroxy-phenyl)-chroman-7-ol, (S)-3-(4-Hydroxy-phenyl)-chroman-7-ol, EQUOL (S)-FORM, EQUOL [MI], SE 5OH, SCHEMBL43647, BIDD:ER0148, EQUOL, (S)-, orb1300722, SCHEMBL29467332, CHEBI:34741, AUS 131, 3,4-Dihydro-3-(4-hydroxyphenyl)-(S)-2H-1-benzopyran-7-ol, GLXC-06667, S-Equol, >=97% (HPLC), EX-A1354, MSK40179, BDBM50410528, s2450, AKOS016842347, CCG-266891, CS-7937, DB11674, EBC-605353, FE22777, (3s)-3-(4-hydroxyphenyl)-7-chromanol, NCGC00386208-01, AC-34078, AS-71147, HY-100583, NS00080417, SW219593-1, F17393, F079401, Q5384747, BRD-K54847683-001-03-2, BRD-K54847683-001-04-0
Theoretical properties:
molecular_formula: C15H14O3
molecular_weight: 242.27 g/mol
exact_mass: 242.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 189.5 °C
Descriptions:
pubchem: Equol is a member of hydroxyisoflavans.
chembl: AUS-131 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Equol (4',7-isoflavandiol) is an isoflavandiol estrogen metabolized from daidzein, a type of isoflavone found in soybeans and other plant sources, by bacterial flora in the intestines. While endogenous estrogenic hormones such as estradiol are steroids, equol is a nonsteroidal estrogen. Only about 30–50% of people have intestinal bacteria that make equol.
Compound: 4',7-Dihydroxyisoflavane
SMILES: O1c2c(ccc(c2)O)CC(C1)c3ccc(O)cc3
InChIKey: ADFCQWZHKCXPAJ-UHFFFAOYSA-N
Synonyms: 4',7-Dihydroxyisoflavane, NV-07alpha, 4',7-dihydroxy-3,4-dihydroisoflavone, RefChem:486163, 3-(4-hydroxyphenyl)chroman-7-ol, 94105-90-5, (+/-)-Equol, (R,S)-Equol, 7,4'-Homoisoflavane, 66036-38-2, ( inverted exclamation markA)-Equol, (RS)-Equol, MFCD00016662, 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, 3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol, Equol, (+/-)-, 3-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol, 3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol, 2RZ8A7D0E8, CHEMBL1957037, 3-(4-hydroxyphenyl)-7-chromanol, Equol (racemic), 7,4'-dihydroxyisoflavan, AUS-131, UNII-2RZ8A7D0E8, 3-(4-Hydroxy-phenyl)-chroman-7-ol, Rac-Equol, (plusmn)-Equol, 94105-90-5 (racemic), EQUOL,(+/-)-(SH), (8Z,11Z,14Z)-8,11,14-Eicosatrienoic Acid Ethyl Ester; (Z,Z,Z)-8,11,14-Eicosatrienoic Acid Ethyl Ester; Dihomo-?-linolenate Ethyl Ester; Ethyl Dihomo-?-linolenate; Ro 12-1990, 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-; 7,4'-Homoisoflavane; (+/-)-Equol; NV 07alpha, (S)-3-(4-Hydroxy-phenyl)-chroman-7-ol, R,S-Equol, Equol (R,S), (+/-)Equol, (??)-Equol, 4',7-Dihydroxyflavandiol, (.+/-.)-Equol, SCHEMBL43648, SCHEMBL677723, orb1303344, DTXSID7058705, GTPL12441, CHEBI:181441, HMS3648G10, HMS3651B05, HMS5081E05, HMS5085F10, EX-A1352, RYB46913, (+/-) 7,4'-Dihydroxy Isoflavane, BDBM50491171, LMPK12080003, NSC670882, s6601, 7-Hydroxy-3-(4-hydroxyphenyl)chroman, AKOS015899541, CS-6870, DS-2344, EBC-615668, FE22778, HY-100583A, NSC-670882, SB17491, SB47908, SMP2_000187, (RS)-3-(4-hydroxyphenyl)chroman-7-ol, SY020202, (+/-)-Equol, >=99.0% (TLC), E0922, NS00004245, NS00096462, ST50331725, SR-01000946366, SR-01000946366-1, BRD-A74907996-001-01-8, Q27255516
Theoretical properties:
molecular_formula: C15H14O3
molecular_weight: 242.27 g/mol
exact_mass: 242.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-(4-Hydroxyphenyl)chroman-7-ol is a member of hydroxyisoflavans.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: D-Threose
SMILES: O=C[C@@H](O)[C@H](O)CO
InChIKey: YTBSYETUWUMLBZ-QWWZWVQMSA-N
Synonyms: D-Threose, 95-43-2, D-(-)-Threose, D-Threo-tetrose, Threose, D-, 4EHO9A06LX, CHEBI:28587, DTXSID101017421, RefChem:919585, GlyTouCan:G49708JS, D-threo-tetrose;D-threose, DTXCID501475617, G49708JS, 202-418-0, Threose, (2S,3R)-2,3,4-trihydroxybutanal, DL-Threose, Threose, DL-, (+/-)-Threose, Threose, (+/-)-, Butanal, 2,3,4-trihydroxy-, (2R,3S)-rel-, 29884-64-8, UNII-B74AT64234, Butanal, 2,3,4-trihydroxy-, (2S,3R)-, B74AT64234, D-Threose (~0.4 M aqueous solution), (2S,3R)-2,3,4-Trihydroxy-butanal; [S-(R*,S*)]-2,3,4,-Trihydroxy-butanal; D-(-)-Threose;, D-THREOSE (CONTAINS 35% WATER AT MAXIMUM), D-THREOSE [MI], UNII-4EHO9A06LX, SCHEMBL23308, YTBSYETUWUMLBZ-QWWZWVQMSA-N, EINECS 202-418-0, GEO-04658, MFCD00043042, AKOS015905458, MT05810, BS-33313, NS00078801, NS00078950, T3649, Q423233, 9B9D25D1-BACD-403A-8BFD-5F1BEFD8B9B3
Theoretical properties:
molecular_formula: C4H8O4
molecular_weight: 120.10 g/mol
exact_mass: 120.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-threose is the D-stereoisomer of threose.
chebi: The <small>D</small>-stereoisomer of threose.
wikipedia: Threose is a four-carbon monosaccharide with molecular formula C4H8O4.  It has a terminal aldehyde group, rather than a ketone, in its linear chain and so is considered part of the aldose family of monosaccharides. The threose name can be used to refer to both the d- and l-stereoisomers and more generally to the racemic mixture (d/L-, equal parts D- and L-) as well as to the more generic threose structure (absolute stereochemistry unspecified). 
The prefix "threo-" which derives from threose (and "erythro-" from a corresponding diastereomer erythrose) offer a useful way to describe general organic structures with adjacent chiral centers, where "the prefixes... designate the relative configuration of the centers". As is depicted in a Fischer projection of d-threose, the adjacent substituents will have a syn orientation in the isomer referred to as "threo", and are anti in the isomer referred to as "erythro".

Although often inconsequential, threose in aqueous solution mainly exists as the hydrate owing to the following equilibrium:

HOCH2CH(OH)CH(OH)CHO + H2O   ⇌   HOCH2CH(OH)CH(OH)CH(OH)2
Compound: L-Threose
SMILES: O=C[C@H](O)[C@@H](O)CO
InChIKey: YTBSYETUWUMLBZ-IMJSIDKUSA-N
Synonyms: L-Threose, 95-44-3, Threose, L-, L-Threofuranose, MHH79K1BVR, CHEBI:21405, DTXSID40915184, RefChem:397532, GlyTouCan:G77428YW, DTXCID901475619, G77428YW, 202-419-6, (2R,3S)-2,3,4-trihydroxybutanal, L-(+)-Threose, L-threo-tetrose, UNII-MHH79K1BVR, (2R,3S)-2,3,4-Trihydroxy-butanal; [R-(R*,S*)]-2,3,4-Trihydroxy-butanal; L-Threofuranose, EINECS 202-419-6, L-THREOSE [MI], L-Threose - aqueous solution, SCHEMBL117909, orb2939643, SCHEMBL7718568, YTBSYETUWUMLBZ-IMJSIDKUSA-N, DTXSID601017426, GEO-04659, AKOS016844121, CS-W021028, HY-W040288, MT06722, Q27109399, F49E7756-40E6-4325-AABD-CAE8087B66F9
Theoretical properties:
molecular_formula: C4H8O4
molecular_weight: 120.10 g/mol
exact_mass: 120.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-threose is the L-stereoisomer of threose; a major in vivo degradation product of ascorbate.
chebi: The <small>L</small>-stereoisomer of threose; a major <em>in vivo</em> degradation product of ascorbate.
wikipedia: Threose is a four-carbon monosaccharide with molecular formula C4H8O4.  It has a terminal aldehyde group, rather than a ketone, in its linear chain and so is considered part of the aldose family of monosaccharides. The threose name can be used to refer to both the d- and l-stereoisomers and more generally to the racemic mixture (d/L-, equal parts D- and L-) as well as to the more generic threose structure (absolute stereochemistry unspecified). 
The prefix "threo-" which derives from threose (and "erythro-" from a corresponding diastereomer erythrose) offer a useful way to describe general organic structures with adjacent chiral centers, where "the prefixes... designate the relative configuration of the centers". As is depicted in a Fischer projection of d-threose, the adjacent substituents will have a syn orientation in the isomer referred to as "threo", and are anti in the isomer referred to as "erythro".

Although often inconsequential, threose in aqueous solution mainly exists as the hydrate owing to the following equilibrium:

HOCH2CH(OH)CH(OH)CHO + H2O   ⇌   HOCH2CH(OH)CH(OH)CH(OH)2
Compound: Ethenol
SMILES: OC=C
InChIKey: IMROMDMJAWUWLK-UHFFFAOYSA-N
Synonyms: Ethenol, VINYL ALCOHOL, Hydroxyethene, Hydroxyethylene, 557-75-5, DTXSID8051467, RefChem:934043, DTXCID2011930, 209-183-3, 680-790-7, MFCD00081922, PVA, Poly(vinyl alcohol)PVA, Poly(vinyl alcohol) (PVA), EINECS 209-183-3, Gohsenol GH 17, Gohsenol GH 20, Gohsenol GL 05, Gohsenol GM 14, Gohsenol GM 14L, Gohsenol KH 17, Gosenol KH-17, Mowiol 4-88, Poval 217, Gohsenol NL05, |E1-oxidanylethene, Vinylon Film 2000, Vinylon Film 3000, Vinol 125, Vinol 205, Vinol 351, CH2=CHOH, Mowiol(R) 18-88, Mowiol(R) PVA-124, Mowiol(R) PVA-203, Mowiol(R) PVA-210, Mowiol(R) PVA-224, Poly(vinyl alcohol) 1797, Poly(vinyl alcohol) 1799, SCHEMBL14913, SCHEMBL24749, SCHEMBL93566, SCHEMBL93567, Vinylon Film VF-A 2500, SCHEMBL231401, orb1690063, SCHEMBL7673390, SCHEMBL8165930, Polyvinyl alcohol,Mw~67,000, BDBM50473787, VPB 105-2, Polyvinyl alcohol,Mw 9000-10000, AKOS006229012, FP30595, NSC-108129, FP178836, FP182240, DS-002731, NS00013991, Polyvinyl alcohol - Mw 67,300 - 90,000, Poly(vinyl alcohol) 0588 low-viscosity PVA-205, Poly(vinyl Alcohol) 1,000, completely hydrolyZed, Q409591, Q27120718, Poly(vinyl alcohol) 500, completely hydrolyZed, MW 400-600, Poly(vinyl alcohol), 87-89 mole % hydrolyzed, 23.0 - 27.0 cps, 4% Solution, 25067-41-8
Theoretical properties:
molecular_formula: C2H4O
molecular_weight: 44.05 g/mol
exact_mass: 44.026214747 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Vinyl alcohol, also called ethenol (IUPAC name; not ethanol) or ethylenol, is the simplest enol. With the formula CH2CHOH, it is a labile compound that converts to acetaldehyde immediately upon isolation near room temperature. It is not a practical precursor to any compound.
Compound: Sedoheptulose
SMILES: O=C([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CO
InChIKey: HSNZZMHEPUFJNZ-SHUUEZRQSA-N
Synonyms: Sedoheptulose, D-sedoheptulose, D-Altro-2-heptulose, 3019-74-7, (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one, D-altro-hept-2-ulose, 40A0W1XJ6X, CHEBI:16802, RefChem:182229, GlyTouCan:G89239JX, G89239JX, 221-166-2, Volemulose, D-Mannoheptulose, Galacto-heptulose, D-altroheptulose, EINECS 221-166-2, UNII-40A0W1XJ6X, SCHEMBL119427, HSNZZMHEPUFJNZ-SHUUEZRQSA-N, D-Sedoheptulose, >=95% (TLC), MSK170587-100W, MS139006, NS00083082, D-Sedoheptulose Solution in Water, 100ug/mL, Q1091415, (3S,4R,5R,6R)-1,3,4,5,6,7-Hexahydroxyheptan-2-one;, (3S,4R,5R,6R)-1,3,4,5,6,7-Hexahydroxyheptan-2-one (>90%)
Theoretical properties:
molecular_formula: C7H14O7
molecular_weight: 210.18 g/mol
exact_mass: 210.07395278 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 14
topological_polar_surface_area: 138 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Sedoheptulose is a ketoheptose.
wikipedia: Sedoheptulose or pseudoheptulose or D-altro-heptulose is a ketoheptose—a monosaccharide with seven carbon atoms and a ketone functional group.  It is one of the few heptoses found in nature, and is found in various fruits and vegetables ranging from carrots and leeks to figs, mangos and avocados.
It is an intermediate in respiratory and photosynthetic pathways and plays a vital role in the non-oxidative branch of the pentose phosphate pathway.
Studies have shown that 7-O-galloyl-D-sedoheptulose, a chemical extracted from dogwood fruit, is able to reduce pro-inflammatory markers in vivo such as interleukin-6 (IL-6) and C-reactive protein and thus might be able reduce low-level inflammation in humans. While this compound contains a sedoheptulose moiety, sedoheptulose itself has not been shown to possess the same properties.
Compound: ACENAPHTHENE
SMILES: c12c3c(ccc1)CCc3ccc2
InChIKey: CWRYPZZKDGJXCA-UHFFFAOYSA-N
Synonyms: ACENAPHTHENE, 83-32-9, 1,2-Dihydroacenaphthylene, 1,8-Ethylenenaphthalene, peri-Ethylenenaphthalene, Naphthyleneethylene, Acenaphthylene, 1,2-dihydro-, Ethylenenaphthalene, 1,8-Dihydroacenaphthalene, DTXSID3021774, V8UT1GAC5Y, AI3-00128, NSC-7657, DTXCID201774, CHEBI:22154, RefChem:108751, PERIETHYLENENAPHTHALENE, 1,8-DIHYDROACENAPHTHYLENE, 201-469-6, MFCD00003807, CAS-83-32-9, Acenaphthene (1,2-Dihydro Acenaphthylene), CCRIS 5951, HSDB 2659, NSC 7657, EINECS 201-469-6, UNII-V8UT1GAC5Y, acenapthene, Acenaphthene; 1,2-Dihydroacenaphthylene; peri-Ethylenenaphthalene; 1,8-Ethylenenaphthalene, Acenaphthene, 97%, Acenaphthene, 99%, ACENAPHTHENE,, ACENAPHTHENE [MI], 1,2-dihydro-acenaphthylene, ACENAPHTHENE [HSDB], ACENAPHTHENE [IARC], EC 201-469-6, SCHEMBL9017, SCHEMBL37944, SCHEMBL44464, Naphthalene, 1,8-ethylene-, BIDD:GT0787, SCHEMBL127118, SCHEMBL132772, SCHEMBL141824, SCHEMBL3099744, SCHEMBL4396833, CHEMBL1797271, SCHEMBL11831881, SCHEMBL28470875, SCHEMBL29386207, Acenaphthene, analytical standard, MSK4301, NSC7657, Tox21_202400, Tox21_300013, SBB060402, STL483068, AKOS000119983, FA06996, FS-4341, NCGC00163966-01, NCGC00163966-02, NCGC00163966-03, NCGC00163966-04, NCGC00254079-01, NCGC00259949-01, AC-19767, Acenaphthene 10 microg/mL in Acetonitrile, Acenaphthene 100 microg/mL in Acetonitrile, DB-056708, A0003, A0135, NS00006748, ST50186536, EN300-17412, C19312, D97698, Acenaphthene Zone Refined (number of passes:30), F995212, Q415103, 07C - Polycyclic Aromatic Hydrocarbons (2 Spikes), 19C - Polycyclic Aromatic Hydrocarbons (2 Spikes), Z56926550, 73BCD470-1E93-4E76-BF03-E06FB8FE00EA, Acenaphthene, certified reference material, TraceCERT(R), F1908-0103, InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H
Theoretical properties:
molecular_formula: C12H10
molecular_weight: 154.21 g/mol
exact_mass: 154.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White needles
color: White needles
boiling_point: 534 °F at 760 mmHg (NTP, 1992)
melting_point: 203 °F (NTP, 1992)
density: 1.024 at 210 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
flash_point: 125.0 °C (257.0 °F) - closed cup
vapor_pressure: 0.001 to 0.01 mmHg at 68 °F ; 5 mmHg at 238.6 °F (NTP, 1992)
Descriptions:
pubchem: Acenaphthene is a polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8.
chebi: A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8.
chembl: ACENAPHTHENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Acenaphthene is a polycyclic aromatic hydrocarbon (PAH) consisting of naphthalene with an ethylene bridge connecting positions 1 and 8.  It is a colourless solid.  Coal tar consists of about 0.3% of this compound.
Compound: ACENAPHTHYLENE
SMILES: c12c3c(ccc1)C=Cc3ccc2
InChIKey: HXGDTGSAIMULJN-UHFFFAOYSA-N
Synonyms: ACENAPHTHYLENE, 208-96-8, Acenaphthalene, Cyclopenta[de]naphthalene, Cyclopenta(de)naphthalene, DTXSID3023845, NSC-59821, DTXCID103845, 1Z25C36811, CHEBI:33081, RefChem:551467, 205-917-1, POLYACENAPHTHYLENE, 25036-01-5, MFCD00003806, 34493-60-2, CAS-208-96-8, Acenaphthylene-2a,3,4,5,5a,8b-13C6, HSDB 2661, EINECS 205-917-1, NSC 59821, acenaphthylen, acenapthylene, Acenaphthylene; Cyclopenta[de]naphthalene; NSC 59821; acenaphthyene, Acenaphthylene, radical ion(1-), UNII-1Z25C36811, Acenaphthylene, 75%, Acenaphthylene, 99%, Acenaphthylene 10 microg/mL in Cyclohexane, Acenaphthylene 10 microg/mL in Acetonitrile, Acenaphthylene (Standard), Acenaphthylene 100 microg/mL in Acetonitrile, SCHEMBL2865, SCHEMBL26037, SCHEMBL38597, ACENAPHTHYLENE [HSDB], orb1299388, orb3139248, SCHEMBL1663773, SCHEMBL1666287, SCHEMBL2007233, SCHEMBL2014205, CHEMBL2132328, SCHEMBL14480536, SCHEMBL29575794, MSK4302, Acenaphthylene, analytical standard, HY-W013570R, NSC59821, Tox21_201825, Tox21_300587, SBB061406, AKOS015901063, CS-W014286, EBC-617566, FA60812, HY-W013570, NCGC00163967-01, NCGC00163967-02, NCGC00163967-03, NCGC00254399-01, NCGC00259374-01, AC-26296, DS-16915, SY048170, DB-243010, A0005, NS00010697, ST51047425, EN300-113937, H58057, O11681, F214935, Q415128, Acenaphthylene, certified reference material, TraceCERT(R), InChI=1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8
Theoretical properties:
molecular_formula: C12H8
molecular_weight: 152.19 g/mol
exact_mass: 152.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow needles
color: Yellow needles
boiling_point: 509 to 527 °F at 760 mmHg (NTP, 1992)
melting_point: 200.3 to 202.1 °F (NTP, 1992)
density: 0.8988 at 61 °F (NTP, 1992) - Less dense than water; will float
solubility: Insoluble (NTP, 1992)
flash_point: 122.0 °C (251.6 °F) - closed cup
vapor_pressure: 0.00668 [mmHg]
Descriptions:
pubchem: Acenaphthylene is a ortho- and peri-fused tricyclic hydrocarbon that occurs in coal tar. It is an ortho- and peri-fused polycyclic arene, a member of acenaphthylenes and an ortho- and peri-fused tricyclic hydrocarbon.
chebi: A <em>ortho</em>- and <em>peri</em>-fused tricyclic hydrocarbon that occurs in coal tar.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Acenaphthylene, a polycyclic aromatic hydrocarbon is an ortho- and peri-fused tricyclic hydrocarbon. The molecule resembles naphthalene with positions 1 and 8 connected by a -CH=CH- unit. It is a yellow solid.  Unlike many polycyclic aromatic hydrocarbons, it has no fluorescence.
SMILES: O=C1O[C@@H]2C[C@H](N3CCCC[C@@H]3C2)c4c(cc(OC)c(c4)OC)-c5cc(C=C1)ccc5O
InChIKey: WCZWUYYJZVBKDZ-FGSXEWAUSA-N
Theoretical properties:
molecular_formula: C26H29NO5
molecular_weight: 435.5 g/mol
exact_mass: 435.20457303 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 32
topological_polar_surface_area: 68.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: