JAZL/ChemGist-CHON huggingface dataset:
Compound: spinochrome D
SMILES: O=C1C(O)=C(O)C(=O)c2c1c(O)c(O)cc2O
InChIKey: HYVDWYISUNRFCU-UHFFFAOYSA-N
Synonyms: spinochrome D, N7SYH8K2SN, 1143-11-9, 2,3,5,6,8-Pentahydroxy-1,4-naphthalenedione, 2,3,5,6,8-pentahydroxynaphthalene-1,4-dione, RefChem:81349, 2,3,5,6,8-pentahydroxy-1,4-naphthoquinone, UNII-N7SYH8K2SN, 1,4-Naphthalenedione, 2,3,5,6,8-pentahydroxy-, 2,5,6,7,8-pentahydroxy-1,4-naphthoquinone
Theoretical properties:
molecular_formula: C10H6O7
molecular_weight: 238.15 g/mol
exact_mass: 238.01135253 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SPINOCHROME D is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Spinochrome D (2,3,5,6,8-pentahydroxy-1,4-naphthoquinone) is an organic compound with formula C10H6O5, formally derived from 1,4-naphthoquinone through the replacement of five hydrogen atoms by hydroxyl (OH) groups.
Spinochrome D occurs naturally as a brownish red pigment in the shell and spines of sea urchins such as the Japanese aka-uni (Pseudocentrotus depressus).  It is soluble in diethyl ether and crystallizes as brownish red needles that sublime at 285−295 °C.
The compound gives a yellowish brown solution when treated with sodium hydroxide, a bluish green solution with ferric chloride, and a violet precipitate with lead acetate. It forms a five-fold acetate ester, C10HO2(CH3COO)5, that crystallizes from methanol as yellow needles that melt at 185−186 °C.
Compound: RefChem:285098
SMILES: O=C1c2c(O)c(O)c(O)c(c2C(=O)C=C1O)O
InChIKey: QXBXYHGNKIYHCT-UHFFFAOYSA-N
Synonyms: RefChem:285098, 1621671-52-0, 4,5,6,7,8-Pentahydroxy-1,2-naphthalenedione, CHEMBL452666, SCHEMBL10494205
Theoretical properties:
molecular_formula: C10H6O7
molecular_weight: 238.15 g/mol
exact_mass: 238.01135253 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DIETHYL CARBONATE
SMILES: O=C(OCC)OCC
InChIKey: OIFBSDVPJOWBCH-UHFFFAOYSA-N
Synonyms: DIETHYL CARBONATE, 105-58-8, Ethyl carbonate, Carbonic acid diethyl ester, Eufin, Carbonic acid, diethyl ester, Diatol, Carbonic ether, Diaethylcarbonat, Diethylkarbonat, Ethyl carbonate ((EtO)2CO), NCI-C60899, Diethylester kyseliny uhlicite, DTXSID3025041, 3UA92692HG, NSC-8849, DTXCID105041, RefChem:133406, 203-311-1, diethylcarbonate, Diethyl  carbonate-13C5, NSC 8849, Diethylcarbonate, 99%, MFCD00009107, ethyl ethoxyformate, 440671-47-6, Diethylkarbonat [Czech], Diaethylcarbonat [German], CCRIS 6229, HSDB 925, EINECS 203-311-1, UN2366, Diethylester kyseliny uhlicite [Czech], diethylcarbonat, UNII-3UA92692HG, AI3-00365, Diethyl-d10Carbonate, Diethyl carbonate ester, Glipizide Impurity 28, carbonic acid diethylester, Diethyl carbonate, 99%, EC 203-311-1, SCHEMBL3673, WLN: 2OVO2, SCHEMBL23198, SCHEMBL23199, C2H5OC(O)OC2H5, ETHYL CARBONATE [MI], Diethyl ester of carbonic acid, CHEMBL1533495, DIETHYL CARBONATE [HSDB], NSC8849, CHEBI:173463, Tox21_200769, MSK000049, SBB060086, Diethyl carbonate, analytical standard, AKOS000120910, Diethyl carbonate, anhydrous, >=99%, EBC-618151, FD60373, UN 2366, NCGC00091669-01, NCGC00091669-02, NCGC00258323-01, BP-21019, CAS-105-58-8, LS-13080, DB-029661, Diethyl carbonate, purum, >=98.0% (GC), NS00041201, ST51046327, Diethyl carbonate LBG-23605, LBG-23601, EN300-20788, D97668, Diethyl carbonate [UN2366]  [Flammable liquid], Diethyl Carbonate(Discontinued,See C4X-140728), F094694, Q420616, F0001-0109, Z104482516, Diethyl carbonate, >=99%, acid <10 ppm, H2O <10 ppm, InChI=1/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H
Theoretical properties:
molecular_formula: C5H10O3
molecular_weight: 118.13 g/mol
exact_mass: 118.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 8
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Pleasant ethereal odor
boiling_point: 259 °F at 760 mmHg (NTP, 1992)
melting_point: -45 °F (NTP, 1992)
density: 0.975 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Insoluble (NTP, 1992)
flash_point: 77 °F (NTP, 1992)
vapor_pressure: 10 mmHg at 74.8 °F (NTP, 1992)
Descriptions:
pubchem: Diethyl carbonate is a carbonate ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diethyl carbonate (sometimes abbreviated DEC) is an ester of carbonic acid and ethanol with the formula OC(OCH2CH3)2.  At room temperature (25 °C) diethyl carbonate is a colorless liquid with a low flash point.
Compound: Spinochrome B
SMILES: O=C1C(O)=C(O)C(=O)c2c1c(O)cc(O)c2
InChIKey: RWRKDUHFUYRCIT-UHFFFAOYSA-N
Synonyms: Spinochrome B, 604-46-6, 8F4EG354EB, NSC-288042, 2,3,5,7-tetrahydroxy-1,4-naphthoquinone, RefChem:932037, 2,3,5,7-TETRAHYDROXYNAPHTHALENE-1,4-DIONE, Spinochrome N, Spinochrome M2, 2,3,5,7-Tetrahydroxy-1,4-naphthalenedione, UNII-8F4EG354EB, 1,4-Naphthalenedione, 2,3,5,7-tetrahydroxy-, 1,4,5,7-tetrahydroxynaphthalene-2,3-dione, SPINOCHROME B (AN), DTXSID30314748, NSC288042, 1,4,5,7-Tetrahydroxy-2,3-naphthalenedione, Q4596759, Spinochrome B, SPINOCHROME B (AN), SureCN5810073, AC1L89Z3, NSC288042, NSC-288042, 1,4,5,7-tetrahydroxynaphthalene-2,3-dione, 2,3,5,7-Tetrahydroxy-1,4-naphthalenedione, 604-46-6
Theoretical properties:
molecular_formula: C10H6O6
molecular_weight: 222.15 g/mol
exact_mass: 222.01643791 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Spinochrome B (2,3,5,7-tetrahydroxynaphthoquinone) is an organic compound with formula C10H6O4, formally derived from 1,4-naphthoquinone through the replacement of four hydrogen atoms by hydroxyl (OH) groups.
Spinochrome B occurs naturally as pigment in the shell and spines of sea urchins such as the Japanese dull red species aka-uni (Pseudocentrotus depressus), the greenish-black murasaki-uni (Heliocidaris crassispina), and the brown bafun-uni (Strongylocentrotus pulcherrimus).  It is soluble in methanol and crystallizes as bright red needles that sublime above 200 °C.
The compound gives a greenish yellow solution when treated with sodium hydroxide, a green solution with ferric chloride, and a green precipitate with lead acetate. It forms a fourfold acetate ester, C10H2O2(CH3COO)4, that crystallizes from methanol as yellow needles that melt at 157 °C.
SMILES: O=C1OC2C(OC(=O)c3c(c(O)c(O)c(c3)O)-c4c5C(OC2C6OC(=O)c7c(C6C8(OC(CO)C(C8O)O)O)c(O)c(O)c(c7-c5c(O)c(O)c4O)O)=O)COC(c9c(-c%10c1cc(O)c(c%10O)O)c(O)c(O)c(O)c9)=O
InChIKey: GCEXRPOQEVIITL-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C46H34O30
molecular_weight: 1066.7 g/mol
exact_mass: 1066.11348966 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 19
hydrogen_bond_acceptor_count: 30
rotatable_bond_count: 2
heavy_atom_count: 76
topological_polar_surface_area: 525 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Naphthazarin
SMILES: O=C1c2c(C(=O)C=C1)c(O)ccc2O
InChIKey: RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Synonyms: Naphthazarin, 5,8-Dihydroxy-1,4-naphthoquinone, 475-38-7, 5,8-dihydroxynaphthalene-1,4-dione, Naphthazarine, Naphthazarone, 5,8-Dihydroxynaphthoquinone, 5,8-Dihydroxy-1,4-naphthalenedione, 5,8-Dihydroxy-1,4-naphthosemiquinone, 1,4-Naphthalenedione, 5,8-dihydroxy-, 1,4-NAPHTHOQUINONE, 5,8-DIHYDROXY-, S9IX5I5C0K, DTXSID00197161, NSC-26647, NSC-344555, CHEBI:28849, 5,8-dioxy-1,4-naphthoquinone, RefChem:831987, DTXCID10119652, 207-495-4, NAPHTHAZALIN, MFCD00001685, CHEMBL274056, NSC26647, 5,8-Dihydroxy-[1,4]naphthoquinone, NSC344555, CCRIS 6670, Dihydroxynaphthoquinone, EINECS 207-495-4, NAPTHAZARIN NPHZ, 5,4-naphthosemiquinone, 1, 5,8-dihydroxy-, UNII-S9IX5I5C0K, 5,8-Dihydroxynaphthaquinone, 5,8-dihydroxy-1,4-dihydronaphthalene-1,4-dione, SCHEMBL149279, Dihydroxynaphthalene-1,4-dione, NQ-2, orb1298720, SCHEMBL10866768, SCHEMBL29353283, GLXC-07921, 1,5-dihydroxy-4,8-naphthoquinone, HY-N7526, BDBM50060898, SBB068464, AKOS015914982, EBC-460062, FD30188, AS-76136, NCI60_002143, SY048871, DB-051459, CS-0132365, D2070, NS00021166, ST50827776, 10.14272/RQNVIKXOOKXAJQ-UHFFFAOYSA-N, DIHYDROXY-1,4-NAPHTHALENEDIONE, 5,8-, T70948, 10.14272/RQNVIKXOOKXAJQ-UHFFFAOYSA-N.1, AE-641/01108012, doi:10.14272/RQNVIKXOOKXAJQ-UHFFFAOYSA-N, F827779, 5,8-Dihydroxy-1,4-naphthoquinone, technical grade, doi:10.14272/RQNVIKXOOKXAJQ-UHFFFAOYSA-N.1, Q4639550, InChI=1/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12
Theoretical properties:
molecular_formula: C10H6O4
molecular_weight: 190.15 g/mol
exact_mass: 190.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0000001 [mmHg]
Descriptions:
pubchem: Naphthazarin is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has a role as a geroprotector, an acaricide, an antibacterial agent, an antineoplastic agent, an apoptosis inducer and a plant metabolite.
chebi: A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups.
chembl: NAPHTHAZALIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Naphthazarin, often called 5,8-dihydroxy-1,4-naphthoquinone or 5,8-dihydroxy-1,4-naphthalenedione (IUPAC), is a naturally occurring organic compound with formula C10H6O4, formally derived from 1,4-naphthoquinone through replacement of two hydrogen atoms by hydroxyl (OH) groups.  It is thus one of many dihydroxynaphthoquinone structural isomers.
Naphthazarin is soluble in 1,4-dioxane from which it crystallizes as deep red needles that melt at 228−232 °C.
Compound: 140853-58-3
SMILES: o1c2c(cc(OC)cc2)c(c1)CCN(C)C
InChIKey: WBPQJTBOQCCTFX-UHFFFAOYSA-N
Synonyms: 140853-58-3, N,N-Dimethyl-2-(5-methoxybenzofuran-3-yl)ethanamine, 9JXZ3RM7Y9, 3-Benzofuranethanamine, 5-methoxy-N,N-dimethyl-, DTXSID80161481, RefChem:913509, DTXCID9083972, 5-methoxy-N,N-dimethyl-3-Benzofuranethanamine, Dimemebfe, 2-(5-methoxy-1-benzofuran-3-yl)-N,N-dimethylethanamine, CHEMBL62426, 2-(5-Methoxybenzofuran-3-yl)-N,N-dimethylethanamine, UNII-9JXZ3RM7Y9, 5-MEO-BFE, SCHEMBL25029926, SCHEMBL29936429, 5-MEO-BENZOFURANETHANAMINE, BDBM50005091, DB-113783, NS00067958, Q5277238, [2-(5-Methoxy-benzofuran-3-yl)-ethyl]-dimethyl-amine, 2-(5-Methoxy-1-benzofuran-3-yl)-N,N-dimethylethan-1-amine
Theoretical properties:
molecular_formula: C13H17NO2
molecular_weight: 219.28 g/mol
exact_mass: 219.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 25.6 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: Substituted tryptamines, or simply tryptamines, also known as serotonin analogues (i.e., 5-hydroxytryptamine analogues), are organic compounds which may be thought of as being derived from tryptamine itself. The molecular structures of all tryptamines contain an indole ring system, joined to an amino (NH2) group via an ethyl (−CH2–CH2−) sidechain. In substituted tryptamines, the indole ring, sidechain, and/or amino group are modified by substituting another group for one of the hydrogen (H) atoms.
Well-known tryptamines include serotonin, an important neurotransmitter, and melatonin, a hormone involved in regulating the sleep-wake cycle. Tryptamine alkaloids are found in fungi, plants and animals; and sometimes used by humans for the neurological or psychotropic effects of the substance. Prominent examples of tryptamine alkaloids include psilocybin (from "psilocybin mushrooms") and DMT. In South America, dimethyltryptamine is obtained from numerous plant sources, like chacruna, and it is often used in ayahuasca brews. Many synthetic tryptamines have also been made, including the migraine drug sumatriptan, and psychedelic drugs. A 2022 study has found the variety of tryptamines present in wild mushrooms may affect the therapeutic impact.
The tryptamine structure, in particular its indole ring, may be part of the structure of some more complex compounds, for example cyclized tryptamines like LSD, ibogaine, harmaline, mitragynine and yohimbine. A thorough investigation of dozens of tryptamine compounds was published by Alexander Shulgin and Ann Shulgin in 1997 under the title TiHKAL (Tryptamines I Have Known and Loved).
Compound: 2,5-Dihydroxy-1,4-benzoquinone
SMILES: O=C1C(O)=CC(=O)C(=C1)O
InChIKey: QFSYADJLNBHAKO-UHFFFAOYSA-N
Synonyms: 2,5-Dihydroxy-1,4-benzoquinone, 615-94-1, 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-, p-Benzoquinone, 2,5-dihydroxy-, ANILIC ACID, 0KG5HVB52Z, NSC-3843, DTXSID4060658, RefChem:82862, DTXCID9043067, 210-454-3, 2,5-Dihydroxy-p-benzoquinone, MFCD00001598, 2,5-Dihydroxybenzoquinone, DHBQ, 1760-52-7, 2,5-dihydroxy-[1,4]benzoquinone, 1,4-Benzoquinone, 2,5-dihydroxy-, p-Benzoquinone, 2,5-dihydroxy, 4lbp, 2,5-Dihydroxy-2,5-cyclohexadiene-1,4-dione; 2,5-Dihydroxyquinone; ,5-Dihydroxy-p-benzoquinone; 2,5-Dihydroxycyclohexa-2,5-diene-1,4-dione; Anilic Acid; NSC 3843, NSC 3843, EINECS 210-454-3, AI3-23193, 2,5-Dihydroxy-p-quinone, UNII-0KG5HVB52Z, 2,5-dihydroxy benzoquinone, 2,5-DHBQOP, p-Benzoquinone,5-dihydroxy-, 2,5-Dihyroxy-p-benzoquinone, BIDD:ER0578, SCHEMBL169616, 2,5-DIHYDROXY-2,5-CYCLOHEXADIENE-1,4-DIONE, orb1818980, 2,4-dione, 2,5-dihydroxy-, 2,5-DIHYDROX-P-QUINONE, 4,5-dihydroxy-1,2-benzoquinone, DTXSID60938739, NSC3843, QUINONE, 2,5-DIHYDROXY-, 2,5-Dihydroxybenzo-1,4-quinone #, BBL011605, NSC144259, SBB058648, STK802466, AKOS000121182, CS-W011039, EBC-616430, HY-W010323, NSC-144259, 2,5-Dihydroxy-1,4-benzoquinone, 98%, AS-65333, SY048323, D0574, NS00034739, ST50330623, 4,5-Dihydroxycyclohexa-3,5-diene-1,2-dione, EN300-28248, F470695, Q4596784, Anilic acid, 2,5-Dihydroxy-2,5-cyclohexadiene-1,4-dione, 2,5-Dihydroxy-p -benzoquinone, 2,5-Dihydroxycyclohexa-2,5-diene-1,4-dione
Theoretical properties:
molecular_formula: C6H4O4
molecular_weight: 140.09 g/mol
exact_mass: 140.01095860 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,4-Benzoquinone, commonly known as para-quinone, is a chemical compound with the formula C6H4O2. In a pure state, it forms bright-yellow crystals with a characteristic irritating odor, resembling that of chlorine, bleach, and hot plastic or formaldehyde. This six-membered ring compound is the oxidized derivative of 1,4-hydroquinone. The molecule is multifunctional: it exhibits properties of a ketone, being able to form oximes; an oxidant, forming the dihydroxy derivative; and an alkene, undergoing addition reactions, especially those typical for α,β-unsaturated ketones. 1,4-Benzoquinone is sensitive toward both strong mineral acids and alkali, which cause condensation and decomposition of the compound.
Compound: 2-Hydroxy-1,4-benzoquinone
SMILES: O=C1C(O)=CC(=O)C=C1
InChIKey: GPLIMIJPIZGPIF-UHFFFAOYSA-N
Synonyms: 2-Hydroxy-1,4-benzoquinone, 2474-72-8, 2-Hydroxy-p-benzoquinone, 2-hydroxycyclohexa-2,5-diene-1,4-dione, hydroxyquinone, hydroxy-1,4-benzoquinone, C7I5HV2JFI, CHEBI:18400, DTXSID60179468, RefChem:923168, DTXCID90101959, CHEBI:132130, Hydroxybenzoquinone, 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-, UNII-C7I5HV2JFI, hydroxy-p-Benzoquinone, 4-Hydroxy-o-benzochinon, Hydroquinone Impurity 10, 4-HYDROXYCYCLOHEXA-3,5-DIENE-1,2-DIONE, HYDROXYQUINONE [VANDF], SCHEMBL221723, 4-hydroxy-1, 2-benzoquinone, SCHEMBL8663010, SCHEMBL9671032, WLZ3725, 2-hydroxy-2,5-Cyclohexadiene-1,4-dione, C07103, Q5955500
Theoretical properties:
molecular_formula: C6H4O3
molecular_weight: 124.09 g/mol
exact_mass: 124.016043985 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-hydroxy-1,4-benzoquinone is the simplest member of the class of 2-hydroxy-1,4-benzoquinones, that is 1,4-benzoquinone in which a single hydrogen is replaced by a hydroxy group. It has a role as a mouse metabolite. It is a conjugate acid of a 3,6-dioxocyclohexa-1,4-dien-1-olate.
chebi: The simplest member of the class of 2-hydroxy-1,4-benzoquinones, that is 1,4-benzoquinone in which a single hydrogen is replaced by a hydroxy group.
wikipedia: Hydroxy-1,4-benzoquinone, also called hydroxy-para-benzoquinone, is an organic compound with formula C6H4O3, formally derived from 1,4-Benzoquinone by replacing one hydrogen atom with a hydroxyl (OH) group.  It is one of three hydroxybenzoquinone isomers and one of the simplest hydroxyquinones.
The compound is often called 2-hydroxy-1,4-benzoquinone, but the "2-" prefix is superfluous since there is no other hydroxy derivative of 1,4-benzoquinone.  The IUPAC name is 2-hydroxycyclohexa-2,5-diene-1,4-dione.
It is formed by the reaction of 1,4-benzoquinone with hydrogen peroxide and is a byproduct of the metabolism of phenols, such as 1,2,4-benzenetriol.   The enzyme 1,2,4-benzenetriol dehydrogenase catalyzes the conversion of 1,2,4-benzenetriol to 2-hydroxy-1,4-benzoquinone, and the enzyme hydroxybenzoquinone reductase catalyzes the reverse reaction.  The enzyme 2-hydroxy-1,4-benzoquinone-2-reductase converts it to 1,4-benzoquinone.
It tends to dimerize spontaneously by peroxo bridges.
Compound: 3-METHYLHEXANE
SMILES: C(CCC)(CC)C
InChIKey: VLJXXKKOSFGPHI-UHFFFAOYSA-N
Synonyms: 3-METHYLHEXANE, 589-34-4, 2-Ethylpentane, Hexane, 3-methyl-, 1J3ZK6L6VY, DTXSID3044334, NSC-73937, DTXCID308974, CHEBI:143848, RefChem:94918, 209-643-3, MFCD00009408, 3-methyl hexane, UNII-1J3ZK6L6VY, NSC73937, EINECS 209-643-3, NSC 73937, 3-Methylhexane, 99%, (S)-(+)-3-methylhexane, SCHEMBL27635, SCHEMBL38110, SCHEMBL38447, SCHEMBL38448, SCHEMBL38508, SCHEMBL42724, SCHEMBL56822, SCHEMBL82713, SCHEMBL83332, SCHEMBL83761, SCHEMBL84335, CHEMBL31377, SCHEMBL104255, SCHEMBL142252, SCHEMBL986396, Hexane, 3-methyl-, (S)-, SCHEMBL1694080, SCHEMBL2548369, SCHEMBL3420136, SCHEMBL3459114, SCHEMBL4607086, SCHEMBL6901611, SCHEMBL7099519, SCHEMBL8591862, SCHEMBL8669841, SCHEMBL9316402, SCHEMBL9829104, SCHEMBL11515575, SCHEMBL11642812, SCHEMBL14812290, SCHEMBL14836778, SCHEMBL17558031, SCHEMBL23908696, (+/-)-3-METHYLHEXANE, Tox21_202850, AKOS015841881, MSK157944-1000M, NCGC00260396-01, CAS-589-34-4, 3-Methylhexane, purum, >=98.0% (GC), DB-053287, M0340, NS00020434, NS00090907, D91320, 3-Methylhexane Solution in Methanol, 1000ug/mL, F342233, Q223103
Theoretical properties:
molecular_formula: C7H16
molecular_weight: 100.20 g/mol
exact_mass: 100.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 61.5 [mmHg]
Descriptions:
pubchem: 3-methylhexane is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is a volatile organic compound and an alkane.
chebi: An alkane that is hexane substituted by a methyl group at position 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Methylhexane is a branched hydrocarbon with two enantiomers.  It is one of the isomers of heptane.
The molecule is chiral, and is one of the two isomers of heptane to have this property, the other being its structural isomer 2,3-dimethylpentane.  The enantiomers are (R)-3-methylhexane and (S)-3-methylhexane.
Compound: tetrahydroxy-1,4-benzoquinone bisoxalate
SMILES: O=c1oc2c(C(=O)c3oc(=O)c(oc3C2=O)=O)oc1=O
InChIKey: MRCXLGTUCARGTL-UHFFFAOYSA-N
Synonyms: tetrahydroxy-1,4-benzoquinone bisoxalate, KN8H59SME2, DTXSID801029293, Q389681, Benzo[1,2-b:4,5-b']bis-p-dioxin-2,3,5,7,8,10-hexone, Benzo[1,2-b:4,5-b']bis[1,4]dioxin-2,3,5,7,8,10-hexone, 20068-66-0
Theoretical properties:
molecular_formula: C10O10
molecular_weight: 280.10 g/mol
exact_mass: 279.94914619 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 139 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetrahydroxy-1,4-benzoquinone bisoxalate is a chemical compound, an oxide of carbon with formula C10O10. Its molecule consists of a 1,4-benzoquinone core with the four hydrogen atoms replaced by two oxalate groups. It can be seen as a fourfold ester of tetrahydroxy-1,4-benzoquinone and oxalic acid.
The compound was first described by H. S. Verter, H. Porter, and R. Dominic in 1968. It was obtained by reacting tetrahydroxy-1,4-benzoquinone with oxalyl chloride in  tetrahydrofuran. It is a yellow solid that can be crystallized as a tetrahydrofuran solvate, but could not be prepared in pure form.
Compound: D-threonic acid
SMILES: O=C(O)[C@@H](O)[C@H](O)CO
InChIKey: JPIJQSOTBSSVTP-GBXIJSLDSA-N
Synonyms: D-threonic acid, (2S,3R)-2,3,4-trihydroxybutanoic acid, CHEBI:49059, 20246-26-8, RefChem:933021, GlyTouCan:G42696WA, G42696WA, Threonic acid, 3909-12-4, NTD0MI8XRT, isothreonic acid, 2,3,4-Trihydroxy-(threo)-butanoic acid, Butanoic acid, 2,3,4-trihydroxy-, (R*,S*)-, threo-2,3,4-Trihydroxybutyric acid, DL-threonic acid, threonic acid, dl-, UNII-NTD0MI8XRT, SCHEMBL113115, THREONIC ACID [WHO-DD], DTXSID40192337, AKOS006378213, NS00122611, C21649, Q27121459, BUTANOIC ACID, 2,3,4-TRIHYDROXY-, (2R,3S)-REL-
Theoretical properties:
molecular_formula: C4H8O5
molecular_weight: 136.10 g/mol
exact_mass: 136.03717335 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 9
topological_polar_surface_area: 98 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-threonic acid is a threonic acid. It is a conjugate acid of a D-threonate. It is an enantiomer of a L-threonic acid.
wikipedia: Threonic acid is a sugar acid derived from threose. The l-isomer is a metabolite of ascorbic acid (vitamin C). One study suggested that because l-threonate inhibits DKK1 expression in vitro, it may have potential in treatment of androgenic alopecia.