JAZL/ChemGist-CHON huggingface dataset:
Compound: 5-Methylcytosine
SMILES: O=c1ncc(C)c([nH]1)N
InChIKey: LRSASMSXMSNRBT-UHFFFAOYSA-N
Synonyms: 5-Methylcytosine, 554-01-8, 2(1H)-Pyrimidinone, 4-amino-5-methyl-, 6-amino-5-methyl-1H-pyrimidin-2-one, 6R795CQT4H, DTXSID50203948, NSC-137776, CHEBI:27551, 5 Methylcytosine, 6-amino-5-methyl-1,2-dihydropyrimidin-2-one, 5 Methylcytosine Monohydrochloride, Monohydrochloride, 5-Methylcytosine, RefChem:103183, DTXCID80126439, 209-058-3, 4-amino-5-methylpyrimidin-2(1H)-one, Cytosine, 5-methyl-, 130170-01-3, MFCD00233537, 4-amino-5-methyl-2(1H)-pyrimidinone, 5-methyl-Cytosine, Cytosine, 5-methyl- (VAN), 4-Amino-5-methyl-2-pyrimidinol, 6-amino-5-methyl-3-hydropyrimidin-2-one, 4-amino-5-methyl-1,2-dihydropyrimidin-2-one, 5-Methylcytosine (VAN), 5-Methylcytosine (~90%), EINECS 209-058-3, NSC 137776, UNII-6R795CQT4H, 2-Pyrimidinol, 4-amino-5-methyl- (9CI), 5-methyl cytosine, cytosine-5-carbon, 130170-00-2, 6-Amino-5-methyl-2(1H)-pyrimidinone, 5-Methylcytosine>96, 2'-C-MeCyt, 2(1H)-Pyrimidinone, 3,4-dihydro-4-imino-5-methyl-, (E)- (9CI), METHYLCYTOSINE, 5-, SCHEMBL22008, SCHEMBL213586, SCHEMBL438805, SCHEMBL438806, SCHEMBL546152, 5-METHYLCYTOSINE [MI], orb1301937, SCHEMBL4862830, SCHEMBL5486426, SCHEMBL8010324, SCHEMBL14539996, 4-Amino-5-methyl-2-pyrimidinol #, MSK159858, NSC137776, s6021, SBB015075, AKOS006222273, 4-amino-5-methyl-1H-pyrimidin-2-one, 6-Amino-5-methylpyrimidin-2(1H)-one, CS-W008091, EBC-153152, FM63889, HY-W008091, MSK159858-100M, SB55524, 4-amino-5-methyl-2-(1H)-Pyrimidinone, AS-17837, PD123960, pyrimidine, 4-amino-2-hydroxy-5-methyl-, ST076677, SY046975, 2-PYRIMIDINOL, 4-AMINO-5-METHYL-, DB-007084, DB-271175, NS00014760, C02376, EN300-103021, 5-Methylcytosine Solution in Methanol, 100ug/mL, F222199, Q238563, 503CC90D-7575-429C-85CB-AA8AB0E84A3A, Z1741980467, 17E
Theoretical properties:
molecular_formula: C5H7N3O
molecular_weight: 125.13 g/mol
exact_mass: 125.058911855 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 67.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 270 °C
solubility: 34.5 mg/mL
Descriptions:
pubchem: 5-methylcytosine is a pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position. It has a role as a human metabolite. It is a methylcytosine and a member of pyrimidines. It is functionally related to a cytosine.
chebi: A pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position.
wikipedia: 5-Methylcytosine (5mC, m5C) is a methylated form of the DNA base cytosine (C) that regulates gene transcription and takes several other biological roles. When cytosine is methylated, the DNA maintains the same sequence, but the expression of methylated genes can be altered (the study of this is part of the field of epigenetics). 5-Methylcytosine is incorporated in the nucleoside 5-methylcytidine.
Compound: L-ornithine
SMILES: O=C(O)[C@@H](N)CCCN
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
Synonyms: L-ornithine, ornithine, 70-26-8, (S)-2,5-Diaminopentanoic acid, (S)-2,5-diaminovaleric acid, (S)-Ornithine, (2S)-2,5-diaminopentanoic acid, Ornitina, (S)-alpha,delta-Diaminovaleric acid, (+)-S-Ornithine, Ornithinum, (S)-2,5-Diaminopentanoate, L-(-)-Ornithine, NSC-758894, E524N2IXA3, CHEBI:15729, DTXSID00883219, CHEBI:18257, DTXSID00860383, RefChem:856923, 2,5 Diaminopentanoic Acid, A05BA06, DTXCID40197342, DTXCID201022768, (2S)-2,5-diaminopentanoate;hydron, 200-731-7, 2,5-Diaminopentanoate, 2,5-Diaminovaleric acid, Ornithine [INN], L-Norvaline, 5-amino-, Ornithinum [Latin], Ornitina [Spanish], Ornithine (VAN), Pentanoic acid, 2,5-diamino-, (S)-, ORNITHINE, L-, MFCD00242584, BRN 1722298, Ornithine, (L)-Isomer, 25104-12-5, 5-amino-L-Norvaline, Ornithine (INN), L( )-Ornithine, ORN, L(-)-Ornithine, EINECS 200-731-7, UNII-E524N2IXA3, levo-ornithine, 1hqg, 1lah, 3jdw, ()-Ornithine, L-Ornithine (9CI), 5-diaminopentanoic acid, H-Orn-OH, HCl salt, ORNITHINE [MI], (S)-a,d-Diaminovalerate, Ornithine, L- (8CI), bmse000162, ORNITHINE [MART.], ORNITHINE [WHO-DD], SCHEMBL8579, GTPL725, (S)-a,d-Diaminovaleric acid, 4-04-00-02644 (Beilstein Handbook Reference), Pentanoic acid, 2,5-diamino, CHEMBL446143, orb1310337, pentanoic acid, 2,5-diamino-, SCHEMBL9227620, alpha, delta-diaminovaleric acid, MSK8341, Pharmakon1600-01504524, HY-B1352, (R,S)-2,5-Diamino-pentanoic acid, BDBM50487430, EBC-26067, L-Ornithine;2,5-Diaminovaleric acid, NSC758894, s4857, AKOS006239312, CS-4817, DB00129, NSC 758894, SMP2_000009, NCGC00263569-01, AC-13803, AS-80993, BP-14192, DA-75080, SY256915, (S)-2, NS00068568, S4653, T0737, EN300-96942, A11694, C00077, D08302, LYSINE ACETATE IMPURITY E [EP IMPURITY], Q410198, 8AB10027-4D34-488A-9F55-E86692CA2853, L-Ornithine; Arginine EP Impurity C; Lysine Acetate EP Impurity E
Theoretical properties:
molecular_formula: C5H12N2O2
molecular_weight: 132.16 g/mol
exact_mass: 132.089877630 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 89.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Appreciable
Descriptions:
pubchem: L-ornithine is an optically active form of ornithine having L-configuration. It has a role as a hepatoprotective agent, a mouse metabolite and an algal metabolite. It is an ornithine and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-ornithinium(1+). It is a conjugate acid of a L-ornithinate. It is an enantiomer of a D-ornithine.
chebi: An optically active form of ornithine having <small>L</small>-configuration.
chembl: ORNITHINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Ornithine is a non-proteinogenic α-amino acid that plays a role in the urea cycle. It is not incorporated into proteins during translation. Ornithine is abnormally accumulated in the body in ornithine transcarbamylase deficiency, a disorder of the urea cycle. The moiety derived from ornithine is called ornithyl.
SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C
InChIKey: ACTIUHUUMQJHFO-UPTCCGCDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the <i>E</i>- configuration.
chembl: UBIDECARENONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O1c2c(O)c(O)ccc2C3c4cc(O)c(cc4C[C@@]3(C1)O)O
InChIKey: WZUVPPKBWHMQCE-VYIIXAMBSA-N
Theoretical properties:
molecular_formula: C16H14O6
molecular_weight: 302.28 g/mol
exact_mass: 302.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(NCCO)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An <em>N</em>-acylethanolamine 20:4 resulting from the formal condensation of carboxy group of arachidonic acid with the amino group of ethanolamine.
chembl: ANANDAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: n1c(/C(/c2ccc(C)cc2)=C/CN3CCCC3)cccc1
InChIKey: CBEQULMOCCWAQT-WOJGMQOQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An <em>N</em>-alkylpyrrolidine that is acrivastine in which the pyridine ring is lacking the propenoic acid substituent. It is a sedating antihistamine that is used (generally as the monohydrochloride monohydrate) for the relief of the symptoms of uticaria, rhinitis, and various pruritic skin disorders.
chembl: TRIPROLIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C1N([C@H](C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(N[C@H](C(N[C@@H](C(N([C@H](C(N([C@H](C(N([C@H]1C(C)C)C)=O)CC(C)C)C)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C(C)C)CC(C)C)C)C)CC)[C@H](O)[C@@H](C/C=C/C)C)C
InChIKey: PMATZTZNYRCHOR-CGLBZJNRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle.
chembl: CYCLOSPORINE is a protein listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C(O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A linolenic acid with <i>cis</i>-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect.
chembl: LINOLENIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1N2[C@H](C(=O)O[C@H](/C(=C\[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC=C)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2
InChIKey: QJJXYPPXXYFBGM-SATVNFAUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria <em>Streptomyces tsukubaensis</em>.
Compound: ETHANE
SMILES: CC
InChIKey: OTMSDBZUPAUEDD-UHFFFAOYSA-N
Synonyms: ETHANE, Bimethyl, Dimethyl, 74-84-0, Methylmethane, Ethyl hydride, DTXSID6026377, L99N5N533T, CHEBI:42266, RefChem:138120, DTXCID106377, 200-814-8, 428-270-9, C2H6, MFCD00009023, ETHANE-D, HSDB 941, EINECS 200-814-8, UN1961, UNII-L99N5N533T, Humulene monoxide, Humulene oxide I, Humulene I epoxide, ETHANE [HSDB], SCHEMBL45, ETHANE [MI], Ethane, >=99%, SCHEMBL178, Ethane, 99.99%, EC 200-814-8, Ethane, refrigerated liquid, SCHEMBL2831, SCHEMBL38297, [beta-Asp8]Terlipressin TFA, SCHEMBL120998, SCHEMBL170735, SCHEMBL210216, SCHEMBL305169, CHEMBL135626, ETHANE (1-13C), SCHEMBL1827787, SCHEMBL4097070, SCHEMBL29429814, Ethane, >=99.95% (GC), InChI=1/C2H6/c1-2/h1-2H, AKOS015915921, Ethane [UN1035]  [Flammable gas], UN 1035, UN 1961, Ethane, Messer(R) CANGas, 99.95%, NS00001662, NS00004342, Q52858, Q27132187, B89E451F-F83E-471B-8B27-36FC23EF5CA1, Ethane, refrigerated liquid [UN1961]  [Flammable gas]
Theoretical properties:
molecular_formula: C2H6
molecular_weight: 30.07 g/mol
exact_mass: 30.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 2
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas
color: Colorless gas
odor: Odorless
boiling_point: -127.5 °F at 760 mmHg (USCG, 1999)
melting_point: -279.9 °F (USCG, 1999)
density: 0.546 at -127.48 °F (USCG, 1999) - Less dense than water; will float
solubility: In water, 60.2 mg/L at 25 °C
flash_point: -211 °F (USCG, 1999)
vapor_pressure: VP: 1 Pa at -183.3 °C (solid); 10 Pa at -173.2 °C; 100 Pa at -161.3 °C; 1 kPa at -145.3 °C; 10 kPa at -122.8 °C; 100 kPa at -88.8 °C
Descriptions:
pubchem: Ethane is an alkane comprising of two carbon atoms. It has a role as a plant metabolite and a refrigerant. It is a gas molecular entity and an alkane.
chebi: An alkane comprising of two carbon atoms.
chembl: ETHANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ethane (US:  ETH-ayn, UK:  EE-thayn) is a naturally occurring organic chemical compound with chemical formula C2H6. At standard temperature and pressure, ethane is a colorless, odorless gas. Like many hydrocarbons, ethane is isolated on an industrial scale from natural gas and as a petrochemical by-product of petroleum refining. Its chief use is as feedstock for ethylene production.  The ethyl group is formally, although rarely practically, derived from ethane.
Compound: beta-Thujone
SMILES: O=C1[C@H]([C@H]2C[C@]2(C1)C(C)C)C
InChIKey: USMNOWBWPHYOEA-XKSSXDPKSA-N
Synonyms: beta-Thujone, (+)-Isothujone, (+)-3-Thujone, (+)-Thujone, Isothujone, 471-15-8, (+)-beta-Thujone, D-beta-Thujone, (1S,4S,5R)-(+)-3-thujanone, trans-thujone, NSC 67392, 3-Thujanone, (1S,4S,5R)-(+)-, 8ZI5R3T54Q, (1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, (1s,4s,5r)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one, (1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one, [1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one, cis-Thujone, .beta.-Thujone, (1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one (1S,4S,5R)-thujan-3-one, (+)-thujan-3-one, UNII-8ZI5R3T54Q, NSC67392, beta Thujone, AI3-11501, NSC-67392, D-beta, thujone (trans-), (+)-cis-Thujone, (+)-b-Thujone, SCHEMBL337540, .BETA.-THUJONE [MI], orb1697390, (1S,4S,5R)-thujan-3-one, CHEMBL3277898, DTXSID7057575, CHEBI:50045, USMNOWBWPHYOEA-XKSSXDPKSA-N, (+)-Isothujone ((+)-beta-Thujone), AKOS006240449, (+)-(1S,4S,5R)-thujan-3-one, LMPR0102120039, Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S-(1-alpha,4-beta,5-alpha))-, NS00076400, C20260, Q27121861, BICYCLO(3.1.0)HEXAN-3-ONE, 4-METHYL-1-(1-METHYLETHYL)-, (1S,4S,5R)
Theoretical properties:
molecular_formula: C10H16O
molecular_weight: 152.23 g/mol
exact_mass: 152.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (+)-beta-thujone is a beta-thujone. It is an enantiomer of a (-)-beta-thujone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Thujone ( ) is a ketone and a monoterpene that occurs predominantly in two diastereomeric (epimeric) forms: (−)-α-thujone and (+)-β-thujone.
Though it is best known as a chemical compound in the spirit absinthe, it is only present in trace amounts and is unlikely to be responsible for the spirit's purported stimulant and psychoactive effects.
Thujone acts on the GABAA receptor as an antagonist. As a competitive antagonist of GABAA receptor, thujone alone is considered to be convulsant, though by interfering with the inhibitory transmitter GABA, it may convey stimulating, mood-elevating effects at low doses. It is also found in perfumery as a component of several essential oils.
In addition to the naturally occurring (−)-α-thujone and (+)-β-thujone, two other forms are possible: (+)-α-thujone and (−)-β-thujone. In 2016, they were found in nature as well, in Salvia officinalis.
Compound: 28902-93-4
SMILES: O=C(O)C(NO)CCCCN
InChIKey: QJHBJHUKURJDLG-UHFFFAOYSA-N
Synonyms: 28902-93-4, N~2~-Hydroxylysine, SCHEMBL48406, DTXSID10951534, 6-amino-2-(hydroxyamino)hexanoic acid
Theoretical properties:
molecular_formula: C6H14N2O3
molecular_weight: 162.19 g/mol
exact_mass: 162.10044231 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 11
topological_polar_surface_area: 95.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Brigadier Desmond Young (27 December 1891 – 27 June 1966) was an Australian-born British Army officer, newspaper publisher and writer. He is known for his laudatory biography of the Nazi German field marshal Erwin Rommel (Rommel: The Desert Fox, 1950), which helped create the Rommel myth.
Compound: METHYL ISOBUTYRATE
SMILES: O=C(OC)[C](C)C
InChIKey: PMAMJWJDBDSDHV-UHFFFAOYSA-N
Synonyms: METHYL ISOBUTYRATE, 547-63-7, Methyl 2-methylpropanoate, Methyl 2-methylpropionate, Propanoic acid, 2-methyl-, methyl ester, Isobutyric acid, methyl ester, FEMA No. 2694, EM286QL922, NSC-126780, DTXSID5060275, CHEBI:73689, RefChem:157905, DTXCID9041782, 208-929-5, Methyl isobutanoate, ISOBUTYRIC ACID METHYL ESTER, 26161-42-2, Methylester kyseliny isomaselne, NSC 126780, methylisobutyrate, Methyl isobutyrate (natural), MFCD00166383, Poly(L-lactide) SRU, 2-methylpropanoic acid methyl ester, EINECS 208-929-5, MFCD00008914, Methylester kyseliny isomaselne [Czech], BRN 1740720, UNII-EM286QL922, MFCD00131929, Methyl methylpropanoate, methyl 2-methylproponate, Methyl isobutyrate, 99%, Isobutyric acid-methyl ester, SCHEMBL66536, SCHEMBL127462, SCHEMBL292883, SCHEMBL298986, (CH3)2CHC(O)OCH3, Methyl isobutyrate, 99%, FG, SCHEMBL1097587, SCHEMBL1098657, SCHEMBL5962733, WLN: 1Y1&VO1, METHYL ISOBUTYRATE [MI], METHYL ISOBUTYRATE [FCC], FEMA 2694, METHYL ISOBUTYRATE [FHFI], Methyl isobutyrate, natural, 98%, CS-D1465, NSC126780, SBB061111, 2-Methyl-propanoic acid, methyl ester, AKOS005259719, AT32202, EBC-627106, BP-30192, BS-22318, I0106, M0088, NS00004519, NS00021206, ST51047174, EN300-49191, F097703, Q146123, Q27143856, InChI=1/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H
Theoretical properties:
molecular_formula: C5H10O2
molecular_weight: 102.13 g/mol
exact_mass: 102.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 91.00 to 93.00 °C. @ 760.00 mm Hg
melting_point: -84.7 °C
density: 0.884-0.888
solubility: 1 ml in 1 ml 95% alcohol (in ethanol)
Descriptions:
pubchem: Methyl isobutyrate is the fatty acid methyl ester of isobutyric acid. It has a role as a metabolite. It is functionally related to an isobutyric acid.
wikipedia: Methyl isobutyrate is an organic compound with the formula CH3O2CCH(CH3)2.  This colorless liquid, the methyl ester of isobutyric acid, is used as a solvent.
Compound: ISOBUTANE
SMILES: C(C)(C)C
InChIKey: NNPPMTNAJDCUHE-UHFFFAOYSA-N
Synonyms: ISOBUTANE, 2-Methylpropane, 75-28-5, Trimethylmethane, 1,1-Dimethylethane, iso-butane, R 600a, Caswell No. 503A, R-600a, HSDB 608, EINECS 200-857-2, UNII-BXR49TP611, EPA Pesticide Chemical Code 097101, BXR49TP611, E943b, (CH3)2CH-CH3, DTXSID1026401, CHEBI:30363, EC 200-857-2, ISOBUTANE (II), ISOBUTANE [II], ISOBUTANE (MART.), ISOBUTANE [MART.], RefChem:5911, PROPANE, 2-METHYL, DTXCID806401, 200-857-2, Propane, 2-methyl-, Isobutane [NF], Isobutane (NF), MFCD00008926, 2-METHYL-D3-PROPANE-1,1,1,3,3,3-D6, Propane-2-d,2-methyl-(7ci,8ci,9ci), dimethylethane, Methylpropane, iso butane, tert-Butane, i-Butane, Propane-1,1,1,2,3,3,3-d7,2-(methyl-d3)-(6ci,7ci,8ci,9ci), MEB, H-tBu, ISOBUTANE [FCC], iso-C4H10, SCHEMBL75, 2-Methylpropane, 99%, ISOBUTANE [HSDB], ISOBUTANE [VANDF], 2-Methylpropane, puriss., SCHEMBL768, ISOBUTANE [WHO-DD], SCHEMBL2029, SCHEMBL2814, SCHEMBL78690, SCHEMBL82656, SCHEMBL461521, SCHEMBL1022735, SCHEMBL1290008, SCHEMBL1903594, SCHEMBL2232051, SCHEMBL6636053, SCHEMBL8135523, 2-Methylpropane, 99.995%, CHEMBL2106398, SCHEMBL31252524, Pregabalin Impurity 155; Isobutane, AKOS015917447, UN 1969, DB-360584, I0090, NS00007329, D04623, Q407225
Theoretical properties:
molecular_formula: C4H10
molecular_weight: 58.12 g/mol
exact_mass: 58.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas [Note: Shipped as a liquified compressed gas. A liquid below 11 °F]
color: Colorless gas [Note: Shipped as a liquified compressed gas. A liquid below 11 °F]
odor: Gasoline-like or natural gas odor.
boiling_point: 10.8 °F at 760 mmHg (USCG, 1999)
melting_point: -255 °F (NIOSH, 2024)
density: 0.557 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Slight (NIOSH, 2024)
flash_point: -117 °F (USCG, 1999)
vapor_pressure: 3.1 atm at 70 °F (NIOSH, 2024)
Descriptions:
pubchem: Isobutane is an alkane that is propane substituted by a methyl group at position 2. It has a role as a food propellant and a refrigerant. It is a gas molecular entity and an alkane.
chebi: An alkane that is propane substituted by a methyl group at position 2.
chembl: ISOBUTANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Isobutane, also known as i-butane, 2-methylpropane or methylpropane, is a chemical compound with molecular formula HC(CH3)3. An isomer of butane, it is a colorless, odorless gas. Isobutane is the simplest alkane with a tertiary carbon atom, and is used as a precursor molecule in the petrochemical industry, such as in the synthesis of isooctane.
Compound: SCHEMBL51571
SMILES: N=1C2=CC3=NC(C4NC(=CC5=NC(=CC1CC2)CC5)CC4)CC3
InChIKey: WUPRCGRRQUZFAB-UHFFFAOYSA-N
Synonyms: SCHEMBL51571, Q120384, 2,3,7,8,12,13,17,18,19,22-Decahydro-1H-corrin
Theoretical properties:
molecular_formula: C19H22N4
molecular_weight: 306.4 g/mol
exact_mass: 306.18444672 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 49.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A tetrapyrrole fundamental parent that is the core macrocycle of vitamin B<small><sub>12</sub></small>.
SMILES: n1c2cc3[nH]c(cc4nc(cc5[nH]c(cc1C=C2)cc5)CC4)cc3
InChIKey: UGADAJMDJZPKQX-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C20H16N4
molecular_weight: 312.4 g/mol
exact_mass: 312.137496527 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 57.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Dinitrogen tetroxide
SMILES: O=[N+]([O-])[N+](=O)[O-]
InChIKey: WFPZPJSADLPSON-UHFFFAOYSA-N
Synonyms: Dinitrogen tetroxide, NITROGEN TETROXIDE, Dinitrogen tetraoxide, 10544-72-6, Nitrogen oxide (N2O4), Nitrogen tetraoxide, Nitrogen dioxide, di-, Distickstofftetroxid, M9APC3P75A, O2NNO2, CHEBI:29803, DTXSID00893116, (N(NO2)O2), [N(NO2)O2], Peroxyde d'azote, RefChem:166099, OXIDES OF NITROGEN, DTXCID501323062, 234-126-4, Di-nitrogen dioxide, Nitrogen oxide NO2, HSDB 1067, EINECS 234-126-4, UN1067, RCRA waste no. P078, UNII-M9APC3P75A, N2O4, Nitrogen tetroxide 10% by volume, EC 234-126-4, SCHEMBL1926, bis(dioxidonitrogen)(N--N), DINITROGEN TETROXIDE [MI], NITROGEN TETROXIDE [HSDB], WFPZPJSADLPSON-UHFFFAOYSA-N, Dinitrogen tetroxide [UN1067]  [Poison gas], Q382984
Theoretical properties:
molecular_formula: N2O4
molecular_weight: 92.011 g/mol
exact_mass: 91.98580649 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 91.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas
color: Colorless gas
boiling_point: 70.1 °F at 760 mmHg (USCG, 1999)
melting_point: 11.8 °F (USCG, 1999)
density: 1.45 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: Reacts with water
vapor_pressure: 1551 mmHg (USCG, 1999)
Descriptions:
pubchem: Dinitrogen tetraoxide is a nitrogen oxide. It has a role as an oxidising agent.
wikipedia: Dinitrogen tetroxide, commonly referred to as nitrogen tetroxide (NTO), and occasionally (usually among ex-USSR/Russian rocket engineers) as amyl, is the chemical compound N2O4. It is a useful reagent in chemical synthesis. It forms an equilibrium mixture with nitrogen dioxide. Its molar mass is 92.011 g/mol.
Dinitrogen tetroxide is a powerful oxidizer that is hypergolic (spontaneously reacts) upon contact with various forms of hydrazine, which has made the pair a common bipropellant for rockets.