JAZL/ChemGist-CHON huggingface dataset:
Compound: 4-(Dimethylamino)phenol
SMILES: Oc1ccc(N(C)C)cc1
InChIKey: JVVRCYWZTJLJSG-UHFFFAOYSA-N
Synonyms: 4-(Dimethylamino)phenol, 619-60-3, 4-Dimethylaminophenol, Phenol, 4-(dimethylamino)-, N,N-Dimethyl-4-aminophenol, DMAP (antidote), N,N-Dimethyl-p-hydroxyaniline, Phenol, p-(dimethylamino)-, X387L5559O, DTXSID70210932, RefChem:98774, DTXCID00133423, 210-604-8, p-(Dimethylamino)phenol, MFCD01707548, p-dimethylaminophenol, p-Hydroxy-N,N-dimethylaniline, 4-Dimethylamino-phenol, EINECS 210-604-8, UNII-X387L5559O, Neostigmine Impurity 6, A1EOW, phenol, 4-dimethylamino-, SCHEMBL224308, SCHEMBL543727, PARA-DIMETHYLAMINOPHENOL, Neostigmine Bromide Impurity 8, orb1685701, SCHEMBL6483758, SCHEMBL8657457, CHEMBL3707216, CHEBI:135941, JVVRCYWZTJLJSG-UHFFFAOYSA-N, EBC-48057, SBB085973, AKOS006220509, CS-W008911, DB13549, MB02001, 4-(DIMETHYLAMINO)PHENOL [WHO-DD], DS-15612, FD167256, HY-34154, PD071838, SY113396, DB-357585, NS00004880, EN300-176799, AE-562/43286954, F222482, Q229950, Z137981254
Theoretical properties:
molecular_formula: C8H11NO
molecular_weight: 137.18 g/mol
exact_mass: 137.084063974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-dimethylaminophenol is a dialkylarylamine and a tertiary amino compound.
chembl: 4-DIMETHYLAMINOPHENOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: 4-Dimethylaminopyridine (DMAP) is a derivative of pyridine with the chemical formula (CH3)2NC5H4N.  This white solid is of interest because it is more basic than pyridine, owing to the resonance stabilisation from the NMe2 substituent.
Because of its basicity, DMAP is a useful nucleophilic catalyst for a variety of reactions such as esterifications with anhydrides, the Baylis-Hillman reaction, hydrosilylations, tritylation, the Steglich rearrangement, Staudinger synthesis of β-lactams and many more. DMAP analogues are used in kinetic resolution experiments of mainly secondary alcohols and Evans auxiliary type amides.
Compound: 3055-98-9
SMILES: O(CCOCCOCCOCCOCCCCCCCCCCCC)CCOCCOCCOCCO
InChIKey: YYELLDKEOUKVIQ-UHFFFAOYSA-N
Synonyms: 3055-98-9, C12E8, 3,6,9,12,15,18,21,24-Octaoxahexatriacontan-1-ol, dodecyloctaethyleneglycol monoether, Octaethyleneglycol-dodecylmonoether, n-Dodecyl octaethylene glycol monoether, C-12-E-8, DTXSID30184640, RefChem:590338, DTXCID70107131, Octaethylene glycol monododecyl ether, Octaethyleneglycol monododecyl ether, O-DODECANYL OCTAETHYLENE GLYCOL, 2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol, Dodecyl octaethylene glycol ether, MFCD00043234, Octaethylene Glycol Mono-N-Dodecyl Ether, C28H58O9, SCHEMBL60924, CHEMBL501722, orb1692511, CHEBI:41527, AKOS028110805, octaethyleneglycol mono-n-dodecyl ether, 81208-94-8, AS-55840, DA-72874, FO172444, HY-138941, CS-0173452, NS00013821, O0139, T72266, Octaethylene glycol monododecyl ether, >=98% (GC), Q7076696, Octaethylene glycol monododecyl ether, BioXtra, >=98.0% (GC)
Theoretical properties:
molecular_formula: C28H58O9
molecular_weight: 538.8 g/mol
exact_mass: 538.40808342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 34
heavy_atom_count: 37
topological_polar_surface_area: 94.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Octaethyleneglycol monododecyl ether is the hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy. It is functionally related to an octaethylene glycol.
chebi: The hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Octaethylene glycol monododecyl ether (C12E8) is a nonionic surfactant formed by the ethoxylation of dodecanol (lauryl alcohol) to give a material with 8 repeat units of ethylene glycol.
Compound: 3055-95-6
SMILES: O(CCOCCOCCO)CCOCCOCCCCCCCCCCCC
InChIKey: LAPRIVJANDLWOK-UHFFFAOYSA-N
Synonyms: 3055-95-6, Pentaethylene glycol monododecyl ether, Laureth-5, C12E5, 3,6,9,12,15-PENTAOXAHEPTACOSAN-1-OL, Pentaethylene glycol dodecyl ether, Pentaethylene glycol lauryl ether, Pentaoxyethylene monododecyl ether, PEG-5 Lauryl ether, 2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol, Lauryl alcohol tetra(oxyethylene) ethanol, Pentaethylene glycol mono-n-dodecyl ether, Q9F4A7XYE8, DTXSID1058632, CHEBI:91323, 2-(2-(2-(2-(2-dodecoxyethoxy)ethoxy)ethoxy)ethoxy)ethanol, RefChem:7683, SAFOL 23E5 ETHOXYLATE, C12EO5, DTXCID5032319, INTRASOL FA 12/18/5, dodecylpentaethylene glycol monoether, 221-281-8, Dodecyl pentaethylene glycolether, n-Dodecylpentaoxyethylene, MFCD00043064, CE;Pentaethyleneglycolmonododecylether, C22H46O6, EINECS 221-281-8, UNII-Q9F4A7XYE8, Mulsifan RT 23, SCHEMBL61729, Pentaethyleneglycolmonododecylether, AKOS025402723, 3,6,9,12,15-Pentaoxa-1-heptacosanol, SY052194, CS-0204266, NS00013818, P0372, T72264, Q3899231, Pentaethylene glycol monododecyl ether, BioXtra, >=98.0% (GC)
Theoretical properties:
molecular_formula: C22H46O6
molecular_weight: 406.6 g/mol
exact_mass: 406.32943918 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 25
heavy_atom_count: 28
topological_polar_surface_area: 66.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Laureth-5 is a hydroxypolyether that is pentaethylene glycol in which one of the terminal hydrogens is replaced by a dodecyl group. It has a role as a nonionic surfactant. It is a primary alcohol, a pentaethylene glycol and a hydroxypolyether.
chebi: A hydroxypolyether that is pentaethylene glycol in which one of the terminal hydrogens is replaced by a dodecyl group.
wikipedia: Within chemical compound surfactants, pentaethylene glycol monododecyl ether (C12E5) is a nonionic surfactant. It is  formed by the ethoxylation chemical reaction of dodecanol (lauryl alcohol) to give a material with 5 repeat units of ethylene glycol.
Compound: Adjuvant Peptide
SMILES: O=C(N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)C)[C@H](O[C@H]1[C@H](O)[C@H](OC([C@@H]1NC(=O)C)O)CO)C
InChIKey: BSOQXXWZTUDTEL-QAQREVAFSA-N
Synonyms: Adjuvant Peptide, N-Acetylmuramyl-L-alanyl-D-isoglutamine, CHEMBL1779325, MFCD00077638, (4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid, (4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid, C19H32N4O11, Ac-muramyl-Ala-D-Glu-NH2, SCHEMBL41813, N-Ac-Mur-Ala-D-Glu-NH2, orb1706939, BSOQXXWZTUDTEL-QAQREVAFSA-N, N-Acetylmuramyl-L-Ala-D-Glu-NH2, BDBM50505203, s9709, AKOS034831580, MA58738, AS-64347, NS00057787, D-a-Glutamine,N-(N-acetylmuramoyl)-L-alanyl-, Q259464, N-Acetylmuramyl-L-alanyl-D-isoglutamine hydrate, >=98% (TLC), (4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoic acid
Theoretical properties:
molecular_formula: C19H32N4O11
molecular_weight: 492.5 g/mol
exact_mass: 492.20675785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 12
heavy_atom_count: 34
topological_polar_surface_area: 247 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MURAMYL DIPEPTIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: Freund's adjuvant is a solution of antigen emulsified in mineral oil and used as an immunopotentiator (booster). The complete form, Freund's Complete Adjuvant (FCA or CFA) is composed of inactivated and dried mycobacteria (usually M. tuberculosis), whereas the incomplete form (FIA or IFA) lacks the mycobacterial components (hence just the water in oil emulsion). It is named after Jules T. Freund.
Compound: Triacetylene
SMILES: C(#CC#C)C#[C]
InChIKey: MGBKUZLTRVWILP-UHFFFAOYSA-N
Synonyms: Triacetylene, 3161-99-7, CHEBI:9662, hexatriyne, RefChem:1086657, 1,3,5-Hexatriyne, hexa-1,3,5-triyne, HC#C-C#C-C#CH, HC#CC#CC#CH, HEXATRIYNYL RADICAL, C08463, SCHEMBL142043, SCHEMBL183623, SCHEMBL706350, HC.equiv.CC.equiv.CC.equiv.CH, DTXSID90953576, MZHROOGPARRVHS-UHFFFAOYSA-N, Q5748946, Q27108461
Theoretical properties:
molecular_formula: C6H2
molecular_weight: 74.08 g/mol
exact_mass: 74.0156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Triacetylene is an alkatriyne and a terminal acetylenic compound.
Compound: aldehydo-L-colitose
SMILES: O=C[C@@H](O)C[C@H](O)[C@@H](O)C
InChIKey: GNTQICZXQYZQNE-ZLUOBGJFSA-N
Synonyms: aldehydo-L-colitose, RefChem:936057, GlyTouCan:G36797WL, G36797WL, (2S,4S,5S)-2,4,5-trihydroxyhexanal, 3,6-deoxy-L-galactose, SCHEMBL128419, aldehydo-3,6-deoxy-L-galactose, MC71709, Q5145775
Theoretical properties:
molecular_formula: C6H12O4
molecular_weight: 148.16 g/mol
exact_mass: 148.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Colitose is a dideoxyhexose.
Compound: Buparvaquone
SMILES: O=C1C(O)=C(C(=O)c2c1cccc2)CC3CCC(C(C)(C)C)CC3
InChIKey: KLLIVCPQDTYMLC-UHFFFAOYSA-N
Synonyms: Buparvaquone, 88426-33-9, Butalex, Buparvacuona, Buparvaquonum, BW-720C, 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione, 2-[[4-(1,1-Dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione, 2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone, DTXSID4057849, 0354RT7LG4, MFCD01712789, MMV689480, 2-((4-(tert-Butyl)cyclohexyl)methyl)-3-hydroxynaphthalene-1,4-dione, 2-((4-(1,1-Dimethylethyl)cyclohexyl)methyl)-3-hydroxy-1,4-naphthalenedione, Buparvaquonum [Latin], Buparvacuona [Spanish], 2-[(4-tert-butylcyclohexyl)methyl]-3-hydroxynaphthalene-1,4-dione, 1,4-Naphthalenedione, 2-((4-(1,1-dimethylethyl)cyclohexyl)methyl)-3-hydroxy-, BW 720C, Buparvaquone [INN:BAN], BRN 5566006, Buparvaquona, UNII-0354RT7LG4, 1,4-Naphthalenedione, 2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-3-hydroxy-, 2-[[4-(1,1-Dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione; Buparvaquone; Butalex, Buparvaquone (Standard), 2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthochinon, BUPARVAQUONE [MI], BUPARVAQUONE [INN], (RS,RS,RS,RS)-2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone, SCHEMBL22978, BUPARVAQUONE [MART.], CHEMBL292009, orb1303004, SCHEMBL9598809, CHEMBL3182074, DTXCID5031638, SCHEMBL11030015, SCHEMBL21863689, SCHEMBL28771087, SCHEMBL30634020, Buparvaquone, >=98% (HPLC), EX-A977, NEGDTWQGGLJCTL-UHFFFAOYSA-N, HMS5084E05, Tox21_113753, 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxy-naphthalene-1,2-dione, BDBM50504365, HY-17581R, s4971, AKOS015899876, AKOS030524058, CCG-267769, CS-3254, FB19355, NCGC00253624-01, AS-12853, DA-71814, HY-17581, PD086812, CAS-88426-33-9, NS00039266, F17374, Buparvaquone, VETRANAL(TM), analytical standard, SR-05000022562, Q4998022, SR-05000022562-1
Theoretical properties:
molecular_formula: C21H26O3
molecular_weight: 326.4 g/mol
exact_mass: 326.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Buparvaquone is a naphthoquinone antiprotozoal drug related to atovaquone. It is a promising compound for the therapy and prophylaxis of all forms of theileriosis. Buparvaquone has been shown to have anti-leishmanial activity in vitro. It can be used to treat bovine East Coast fever protozoa in vitro, along with the only other substance known – Peganum harmala. It is the only really effective commercial therapeutic product against bovine theileriosis, where it has been used since the late 1980s.
SMILES: N(/C(=N\CCc1ccccc1)/N)=C(N)N
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of biguanides that is  biguanide in which one of the terminal nitrogen atoms is substituted by a 2-phenylethyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of  lactic acidosis.
chembl: PHENFORMIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C(N/N=C\c1c(O)c(ccc1)CC=C)CN2CCN(Cc3ccccc3)CC2
InChIKey: YQNRVGJCPCNMKT-JLPGSUDCSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: Procaspase Activating Compound-1 VO-100 is an orally bioavailable procaspase activating compound-1 (PAC-1), with potential proapoptotic and antineoplastic activities. Upon administration, VO-100 binds to and forms a chelating complex with zinc (Zn) ions inside cells, which prevents the binding of Zn ions to procaspase-3 (PC3) and abrogates the Zn-mediated inhibition of PC3. This allows for the proteolytic autoactivation of PC3 into the active form caspase-3. This results in the selective caspase-3-mediated induction of apoptosis and cell death in cancer cells. In addition, VO-100 is able to cross the blood-brain-barrier (BBB). PC3, a Zn-inhibited proenzyme, is upregulated in a variety of cancer cell types, while its expression is minimal in normal healthy cells.
Compound: 4-Amino-4,6-dideoxy-D-mannose
SMILES: O=C[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)C
InChIKey: UEHGPSGGFKLPTD-KVTDHHQDSA-N
Synonyms: 4-Amino-4,6-dideoxy-D-mannose, Perosamine, 31348-80-8, 73JD8O473G, CHEBI:32571, DTXSID30185273, RefChem:97768, GlyTouCan:G71714KJ, DTXCID40107764, G71714KJ, D-perosamine, (2S,3S,4R,5R)-4-amino-2,3,5-trihydroxyhexanal, 4-Amino-4,6-dideoxymannose, UNII-73JD8O473G, D-Mannose,4-amino-4,6-dideoxy-, SCHEMBL2229988, D-Mannose, 4-amino-4,6-dideoxy-, AKOS006272226, Q7169475
Theoretical properties:
molecular_formula: C6H13NO4
molecular_weight: 163.17 g/mol
exact_mass: 163.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Perosamine is a mannosamine and a deoxymannose derivative.
wikipedia: Perosamine (or GDP-perosamine) is a mannose-derived 4-aminodeoxysugar produced by some bacteria.
Compound: TETRANITROMETHANE
SMILES: O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: NYTOUQBROMCLBJ-UHFFFAOYSA-N
Synonyms: TETRANITROMETHANE, 509-14-8, Methane, tetranitro-, Tetan, RCRA waste number P112, NCI-C55947, DTXSID5021334, K1G7CKU98F, NSC-16146, DTXCID201334, NSC16146, RefChem:188810, 208-094-7, TNM, NSC 16146, CAS-509-14-8, CCRIS 2371, HSDB 852, EINECS 208-094-7, UN1510, RCRA waste no. P112, UNII-K1G7CKU98F, WLN: WNXNWNWNW, SCHEMBL71873, TETRANITROMETHANE [MI], CHEMBL261663, TETRANITROMETHANE [HSDB], TETRANITROMETHANE [IARC], CHEBI:82372, Tox21_202353, Tox21_302834, UN 1510, NCGC00091783-01, NCGC00091783-02, NCGC00091783-03, NCGC00256516-01, NCGC00259902-01, Tetranitromethane [UN1510]  [Oxidizer], DB-051865, NS00022261, C19300, Q412241
Theoretical properties:
molecular_formula: CN4O8
molecular_weight: 196.03 g/mol
exact_mass: 195.97161297 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 183 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless oily fluid
color: Colorless oily fluid
odor: Distinct pungent odor
boiling_point: 259 °F at 760 mmHg (EPA, 1998)
melting_point: 57.6 °F (EPA, 1998)
density: 1.638 at 68 °F (EPA, 1998) - Denser than water; will sink
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
flash_point: greater than 235 °F (NTP, 1992)
vapor_pressure: 13 mmHg at 77 °F (EPA, 1998)
Descriptions:
pubchem: Tetranitromethane can cause cancer according to The National Toxicology Program.
chembl: TETRANITROMETHANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetranitromethane or TNM is an organic oxidizer with chemical formula C(NO2)4. Its chemical structure consists of four nitro groups attached to one carbon atom. In 1857 it was first synthesised by the reaction of sodium cyanoacetamide with nitric acid.
Compound: Volemitol
SMILES: OC([C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)CO
InChIKey: OXQKEKGBFMQTML-KVTDHHQDSA-N
Synonyms: Volemitol, D-glycero-D-talo-heptitol, 488-38-0, D-Glycero-D-manno-heptitol, D-Volemitol, (2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol, Q4DGQ5L6AJ, CHEBI:10017, NSC-111937, DTXSID10897428, RefChem:194615, DTXCID101782921, 207-675-2, beta-mannoheptitol, alpha-sedoheptitol, 2226642-56-2, UNII-Q4DGQ5L6AJ, AC1L9B67, EINECS 207-675-2, NSC 111937, VOLEMITOL, D-, GlyTouCan:G05597TP, SCHEMBL606879, OXQKEKGBFMQTML-KVTDHHQDSA-N, DTXSID701021103, G05597TP, HY-N7054, MG10117, DA-62819, CS-0093038, NS00042859, C08260, Q3045262, (2R,3R,5R,6R)-1,2,3,4,5,6,7-Heptaneheptol
Theoretical properties:
molecular_formula: C7H16O7
molecular_weight: 212.20 g/mol
exact_mass: 212.08960285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 14
topological_polar_surface_area: 142 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Volemitol is a heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 5 and 6. It has a role as a metabolite.
chebi: A heptitol that is heptane-1,2,3,4,5,6,7-heptol that has <i>R</i>-configuration at positions 2, 3, 5 and 6.
wikipedia: Volemitol is a naturally occurring seven-carbon sugar alcohol. It is a substance widely distributed in plants, red algae, fungi, mosses, and lichens. It was also found in lipopolysaccharides from E. coli. In certain higher plants, such as Primula, volemitol plays several important physiological roles. It functions as a photosynthetic product, phloem translocate, and storage carbohydrate.
It is used as a natural sweetening agent.
Volemitol was first isolated as a white crystalline substance from the mushroom Lactarius volemus by the French scientist Émile Bourquelot in 1889.
Compound: Tetraazidomethane
SMILES: [N+](=NC(N=[N+]=[N-])(N=[N+]=[N-])N=[N+]=[N-])=[N-]
InChIKey: PGNZIEKVQCKOBT-UHFFFAOYSA-N
Synonyms: Tetraazidomethane, DTXSID20581604, 869384-16-7, RefChem:188385, DTXCID30532369, carbon azide, SCHEMBL15864456, Q416387
Theoretical properties:
molecular_formula: CN12
molecular_weight: 180.09 g/mol
exact_mass: 180.03688805 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 57.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetraazidomethane, C(N3)4, is a colorless, highly explosive liquid. Its chemical structure consists of a carbon atom covalently bonded to four azide functional groups.
Compound: L-Alanosine
SMILES: O=NN(O)C[C@H](N)C(=O)O
InChIKey: MLFKVJCWGUZWNV-REOHCLBHSA-N
Synonyms: L-Alanosine, 5854-93-3, SCHEMBL17445, orb1707110, CHEBI:221124, NS00069845, G12727, Q4708278, [(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium
Theoretical properties:
molecular_formula: C3H7N3O4
molecular_weight: 149.11 g/mol
exact_mass: 149.04365571 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 125 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-alanosine is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
chembl: ALANOSINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Streptomyces alanosinicus is a bacterium species from the genus of Streptomyces which was isolated from soil in Brazil. Streptomyces alanosinicus produces the antibiotics alanosine and spicamycin.
Compound: Ethylene carbonate
SMILES: O=C1OCCO1
InChIKey: KMTRUDSVKNLOMY-UHFFFAOYSA-N
Synonyms: Ethylene carbonate, 1,3-DIOXOLAN-2-ONE, 96-49-1, Glycol carbonate, Ethylene glycol carbonate, Dioxolone-2, Cyclic ethylene carbonate, Ethylene carbonic acid, Carbonic acid, cyclic ethylene ester, Ethylene glycol, cyclic carbonate, Ethylenester kyseliny uhlicite, RGJ96TB7R7, DTXSID2026600, JEFFSOL EC, NSC-11801, DTXCID806600, RefChem:139127, 202-510-0, 1,3-Dioxacyclopentan-2-one, 2-Oxo-1,3-dioxolane, MFCD00005382, NSC 11801, Ethylenecarbonate, 99%, WLN: T5OVOTJ, (1,3)dioxolan-2-one, [1,3]dioxolan-2-one, 2-Dioxolone, Texacar EC, CCRIS 293, HSDB 6803, EINECS 202-510-0, UNII-RGJ96TB7R7, Ethylenester kyseliny uhlicite [Czech], ethylenecarbonate, AI3-18365, ethylene carbonat, oxo-1,3-dioxolane, 1,3-Dioxalane-2-one, Ethylene carbonate, 98%, EC 202-510-0, SCHEMBL13629, SCHEMBL501745, orb3023453, SCHEMBL2011229, SCHEMBL2784203, ETHYLENE CARBONATE [MI], CHEMBL3181803, SCHEMBL16701200, CHEBI:178725, DIOXOLAN-2-ONE, 1,3-, NSC11801, NSC16568, Ethylene carbonate, anhydrous, 99%, Tox21_201075, BBL011402, MSK169636, NSC-16568, STL146506, 1,3-DIOXOLAN-2-ONE [HSDB], AKOS005721172, FE61734, CAS-96-49-1, NCGC00248916-01, NCGC00258628-01, 96-49-1(DMF), CS-0017611, E0076, NS00003405, EN300-75327, C20363, D72525, F094510, Q421145, InChI=1/C3H4O3/c4-3-5-1-2-6-3/h1-2H, F0001-2299, Z1172235744, Ethylene carbonate, >=99%, acid <10 ppm, H2O <10 ppm, Ethylene carbonate Kishida Chemical LBG-29015 and LBG-29011e, Ethylene carbonate, Standard for quantitative NMR, TraceCERT(R)
Theoretical properties:
molecular_formula: C3H4O3
molecular_weight: 88.06 g/mol
exact_mass: 88.016043985 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Monoclinic plates
color: Monoclinic plates
odor: Odorless
boiling_point: 248 °C
melting_point: 36.4 °C
density: 1.3214 at 39 °C
solubility: Soluble in water, alcohol, ether, and benzene
flash_point: 143 °C
vapor_pressure: 0.0098 [mmHg]
Descriptions:
pubchem: Ethylene 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: Ethylene carbonate (sometimes abbreviated EC) is the organic compound with the formula (CH2O)2CO.  It is classified as the cyclic carbonate ester of ethylene glycol and carbonic acid. At room temperature (25 °C) ethylene carbonate is a transparent crystalline solid, practically odorless and colorless, and somewhat soluble in water. In the liquid state (m.p. 34-37 °C) it is a colorless odorless liquid.
SMILES: O(c1cc(OC)cc(c1)/C=C/c2ccc(O)cc2)C
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A stilbenol that consists of <i>trans</i>-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'.
chembl: PTEROSTILBENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.