JAZL/ChemGist-CHON huggingface dataset:
Compound: Dimedone
SMILES: O=C1CC(=O)CC(C1)(C)C
InChIKey: BADXJIPKFRBFOT-UHFFFAOYSA-N
Synonyms: Dimedone, 126-81-8, 5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE, Methone, Cyclomethone, Medon, 1,3-Cyclohexanedione, 5,5-dimethyl-, Dimedon, Methon, 1,1-Dimethyl-3,5-diketocyclohexane, 1,1-Dimethyl-3,5-cyclohexanedione, LU 274, B2B5DSX2FC, DTXSID8021987, NSC-14984, RefChem:134141, DTXCID101987, 204-804-4, 5,5-Dimethylcyclohexane-1,3-dione, 5,5-Dimethyldihydroresorcinol, 5,5-Dimethylhydroresorcinol, Dimethyldihydroresorcinol, MFCD00001588, 5,5-dimethyl-cyclohexane-1,3-dione, NSC 14984, 5,5-dimethyl-1,3-cyclohexandion, 1,5-cyclohexanedione, 5,3-cyclohexanedione, 5,3-dione, 1,5-diketocyclohexane, 1, 5,5-dimethyl-, EINECS 204-804-4, UNII-B2B5DSX2FC, AI3-19939, 5,5-Dimethyl-1,3-cyclohexadione, 5,5'-dimethylcyclohexane-1,3-dione, EC 204-804-4, SCHEMBL123127, SCHEMBL313441, SCHEMBL349892, orb2940302, SCHEMBL1521386, 5,5-dimethyl-1,3cyclohexanedione, 5,5-dimethyl-1,3-cyclohexandione, 5,5-dimethylcyclohexan-1,3-dione, NSC14984, NSC17544, NSC43759, 5,5-Dimethyl-1,3-dihydroresorcinol, MSK162783, NSC-17544, NSC-43759, NSC242994, SBB058731, STK365156, 5, 5-dimethyl-1,3-cyclohexanedione, 5,5-dimethyl-1, 3-cyclohexanedione, AKOS000119900, CS-W016456, EBC-618205, FD02625, HY-W015740, NSC-242994, SB15818, AS-14592, BP-12997, SY010547, 5,5-Dimethyl-1,3-cyclohexanedione, 95%, DB-041841, D0701, NS00008870, ST50308237, EN300-19675, D70508, 5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE [MI], F011151, Q418261, 2,2 DIMETHYL,1,6 CYCLOHEXA DIONE; DIMEDONE, F0001-0386, Z104474686, InChI=1/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H, 5,5-Dimethyl-1,3-cyclohexanedione, for HPLC derivatization, for the determination of aldehyde formaldehyde, >=99.0%
Theoretical properties:
molecular_formula: C8H12O2
molecular_weight: 140.18 g/mol
exact_mass: 140.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.06 [mmHg]
Descriptions:
wikipedia: Dimedone is an organic compound with the formula (CH3)2C(CH2)2(CO)2(CH2). Classified as a cyclic diketone, it is a derivative of 1,3-cyclohexanedione. It is a white solid that is soluble in water, as well as ethanol and methanol. It once was used as a reagent to test for the aldehyde functional group.
Compound: Lurtotecan
SMILES: O=c1n2c(-c3nc4cc5OCCOc5cc4c(c3C2)CN6CCN(C)CC6)cc7c1COC([C@]7(O)CC)=O
InChIKey: RVFGKBWWUQOIOU-NDEPHWFRSA-N
Synonyms: Lurtotecan, 149882-10-0, OSI-211, GG 211, 4J1L80T08I, NX211 cpd, NX-211, GI-147211, OSI211, DTXSID30164422, Gl147211C, GG211, GL-147211C, GI147211, 7-(4-methylpiperazinomethylene)-10,11-ethylenedioxy-20(S)-camptothecin, lurtotecanum, RefChem:154366, DTXCID6086913, (18S)-18-ethyl-18-hydroxy-2-((4-methylpiperazin-1-yl)methyl)-6,9,20-trioxa-13,24-diazahexacyclo(12.11.0.0^(3,12).0^(5,10).0^(15,24).0^(17,22))pentacosa-1(14),2,4,10,12,15,17(22)-heptaene-19,23-dione, Lurtotecan [INN], GG-211, GG 211; GI 147211; Lurtotecan; NX 211; OSI 211, CHEMBL341028, (18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione, OSI 211, NX 211, Gi 147211, UNII-4J1L80T08I, LURTOTECAN [WHO-DD], SCHEMBL19208, CHEMBL305666, orb1689795, SCHEMBL29774186, GLXC-23332, Gl 147211C, BDBM50036130, GW-211, DB12222, (S)-8-ethyl-8-hydroxy-15-((4-methylpiperazin-1-yl)methyl)-11,14-dihydro-2H-[1,4]dioxino[2,3-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-9,12(3H,8H)-dione, 11H-1,4-Dioxino(2,3-g)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-9,12(8H,14H)-dione, 8-ethyl-2,3-dihydro-8-hydroxy-15-((4-methyl-1-piperazinyl)methyl)-, (8S)-, BP-41445, DA-75160, HY-13670, MS-29621, CS-0007547, NS00071655, Q6704977, (8S)-8-ETHYL-2,3-DIHYDRO-8-HYDROXY-15-((4-METHYL-1-PIPERAZINYL)METHYL)-11H-P-DIOXINO(2,3-G)PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-9,12(8H,14H)-DIONE, (8S)-8-Ethyl-8-hydroxy-15-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-11H-[1,4]dioxino[2,3-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-9,12(8H,14H)-dione, (S)-8-Ethyl-8-hydroxy-15-((4-methylpiperazin-1-yl)methyl)-2,3,11,14-tetrahydro-12H-[1,4]dioxino[2,3-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-9,12(8H)-dione, 11H-1,4-DIOXINO(2,3-G)PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-9,12(8H,14H)-DIONE, 8-ETHYL-2,3-DIHYDRO-8-HYDROXY-15-((4-METHYL-1-PIPERAZINYL)METHYL)-, (S), 8-ethyl-8-hydroxy-15-(4-methylhexahydro-1-pyrazinylmethyl)-(8S)-2,3,8,9,12,14-hexahydro-11H-[1,4]dioxino[2,3-g]pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-9,12-dione with trifluoroaceticacid
Theoretical properties:
molecular_formula: C28H30N4O6
molecular_weight: 518.6 g/mol
exact_mass: 518.21653469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 3
heavy_atom_count: 38
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LURTOTECAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Lurtotecan is a semi-synthetic analog of camptothecin with antineoplastic activity. Liposomal lurtotecan was in clinical trials as a treatment for topotecan-resistant ovarian cancer, but was discontinued.
Compound: ROQUINIMEX
SMILES: O=c1n(c2c(cccc2)c(c1C(=O)N(c3ccccc3)C)O)C
InChIKey: SGOOQMRIPALTEL-UHFFFAOYSA-N
Synonyms: ROQUINIMEX, Linomide, 84088-42-6, LS-2616, FCF 89, 4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide, LS 2616, Roquinimexum, FCF-89, DTXSID4045680, 1,2-Dihydro-4-hydroxy-N,1-dimethyl-2-oxo-3-quinolinecarboxanilide, 372T2944C0, DTXCID2025680, 3-Quinolinecarboxamide, 1,2-dihydro-4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl, 1,2-dihydro-4-hydroxy-n,1-dimethyl-2-oxo-n-phenyl-3-quinolinecarboxamide, RefChem:883696, 3-Quinolinecarboxamide, 1,2-dihydro-4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-, N-phenylmethyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide, L03AX02, N-phenyl-N-methyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide, MFCD00866331, N-phenyl-N-methyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide, NCGC00025172-01, 4-hydroxy-N,1-dimethyl-2-oxo-N-phenylquinoline-3-carboxamide, Roquinimexum [Latin], Roquinimex [USAN:INN], CAS-84088-42-6, CCRIS 7673, PNU-212616, UNII-372T2944C0, Roquinimex(Linomide)?, Tocris-1461, ROQUINIMEX [MI], ROQUINIMEX [INN], Roquinimex (USAN/INN), ROQUINIMEX [USAN], 1,2-Dihydro-4-hydroxy-N,N-dimethyl-2-oxo-N-phenyl-3-quinolinecarboxamide, ROQUINIMEX [MART.], ROQUINIMEX [WHO-DD], SCHEMBL42132, CHEMBL11672, orb1302880, SCHEMBL1651117, SCHEMBL29359144, CHEBI:92056, LS2616;FCF89, SGOOQMRIPALTEL-UHFFFAOYSA-N, GLXC-02159, HMS3267L20, HMS3412D07, HMS3676D07, HMS5086D21, Tox21_110951, ABR 21261, BDBM50248187, s2307, AKOS024456612, Tox21_110951_1, CS-3169, DB11366, NCGC00025172-02, HY-13743, SY056267, DB-056770, L0270, NS00073174, D05756, D91260, Q964482, SR-01000597567, SR-01000597567-1, BRD-K03384561-001-01-9, BRD-K03384561-001-02-7, 4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-3-quinolinecarboxamide, 4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-quinoline-3-carboxamide, N-methyl-N-phenyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide
Theoretical properties:
molecular_formula: C18H16N2O3
molecular_weight: 308.3 g/mol
exact_mass: 308.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 60.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-3-quinolinecarboxamide is an aromatic amide.
chembl: ROQUINIMEX is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Linomide (Roquinimex) is a quinoline derivative immunostimulant which increases NK cell activity and macrophage cytotoxicity. It also inhibits angiogenesis and reduces the secretion of TNF alpha.
Linomide has been investigated as a treatment for some cancers (including as adjuvant therapy after bone marrow transplantation in acute leukemia) and autoimmune diseases, such as multiple sclerosis and recent-onset type I diabetes. Several trials have been terminated due to serious cardiovascular toxicity.
Compound: 2-CYCLOHEXEN-1-ONE
SMILES: O=C1C=CCCC1
InChIKey: FWFSEYBSWVRWGL-UHFFFAOYSA-N
Synonyms: 2-CYCLOHEXEN-1-ONE, Cyclohex-2-enone, Cyclohex-2-en-1-one, 930-68-7, 2-Cyclohexenone, 3-Oxocyclohexene, cyclohexen-3-one, DTXSID1024881, CHEBI:15977, NSC-59710, DTXCID804881, 445160R1U6, FEMA NO. 4517, RefChem:909756, 213-223-5, Cyclohexenone, 1-Cyclohexen-3-one, Cyclohexen-1-one, MFCD00001577, 2-Cyclohexene-1-one, Cyclohexen-2-one, 25512-62-3, 2-Cyclohexenone-1, EINECS 213-223-5, NSC 59710, BRN 1280477, 2-Cyclohexeneone, UNII-445160R1U6, 1-Cyclohexen-3-one; 2-Cyclohexenone; 3-Oxocyclohexene; Cyclohexen-3-one; Cyclohexenone; NSC 59710, A2Q, Cyclohexenone, 18, 2-cyclohexane-1-one, WLN: L6V BUTJ, Epitope ID:141515, SCHEMBL9892, 4-07-00-00124 (Beilstein Handbook Reference), MLS001065611, SCHEMBL213528, orb3029245, SCHEMBL1133406, SCHEMBL1220976, SCHEMBL2197189, SCHEMBL6652119, CHEMBL1439332, SCHEMBL16837114, CYCLOHEXENE-1-ONE, 2-, 2-Cyclohexen-1-one, >=95%, PDK0407, BDBM217391, HMS3039A04, NSC59710, Tox21_200008, EBC-03050, MSK1961-100B, SBB008209, STL141084, AKOS004909928, NCGC00091479-01, NCGC00091479-02, NCGC00257562-01, CAS-930-68-7, SMR000568463, DB-057364, NS00020456, EN300-29848, C02395, F040004, Q209370, 2-Cyclohexen-1-one Solution in Acetone, 100ug/mL, F0001-2243, Z295197140, 2-Cyclohexen-1-one, produced by BASF, >=98.0% (GC), InChI=1/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H
Theoretical properties:
molecular_formula: C6H8O
molecular_weight: 96.13 g/mol
exact_mass: 96.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.988-0.998 (20Â°)
solubility: Very slightly soluble
vapor_pressure: 3.62 [mmHg]
Descriptions:
pubchem: Cyclohex-2-enone is a cyclohexenone having its C=C double bond at the 2-position.
chebi: A cyclohexenone having its C=C double bond at the 2-position.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Decarboxylation is a chemical reaction that removes a carboxyl group and releases carbon dioxide (CO2). Usually, decarboxylation refers to a reaction of carboxylic acids, removing a carbon atom from a carbon chain. The reverse process, which is  the first chemical step in photosynthesis, is called carboxylation, the addition of CO2 to a compound. Enzymes that catalyze decarboxylations are called decarboxylases or, the more formal term, carboxy-lyases (EC number 4.1.1).
SMILES: O=C(O)/C=C\C=C/C(=O)O
InChIKey: TXXHDPDFNKHHGW-CCAGOZQPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>cis</i>,<i>cis</i>-isomer of  muconic acid. It is produced during the degradation of chlorobenzene by bacteria like <em>Bacillus</em>.
Compound: Ammonium 5,5'-((3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methylene)bis(2-hydroxybenzoate)
SMILES: O=C1C(C(=O)[O-])=CC(=C(c2cc(c(O)cc2)C(=O)[O-])c3cc(c(O)cc3)C(=O)[O-])C=C1.[NH4+].[NH4+].[NH4+]
InChIKey: AIPNSHNRCQOTRI-UHFFFAOYSA-N
Synonyms: Ammonium 5,5'-((3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methylene)bis(2-hydroxybenzoate), orb2940817, A0240, NS00043321, Q413703, Ammonium5,5'-((3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methylene)bis(2-hydroxybenzoate)
Theoretical properties:
molecular_formula: C22H23N3O9
molecular_weight: 473.4 g/mol
exact_mass: 473.14342932 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 4
heavy_atom_count: 34
topological_polar_surface_area: 181 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 4
Physical properties:
Descriptions:
chebi: An ammonium salt that is the ammonium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). A dye commonly used to detect the presence of the aluminium ion in an aqueous solution.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Ammonium lactate
SMILES: O=C([O-])C(O)C.[NH4+]
InChIKey: RZOBLYBZQXQGFY-UHFFFAOYSA-N
Synonyms: Ammonium lactate, 515-98-0, LacHydrin, ammonium 2-hydroxypropanoate, Amlactin, Laclotion, Kerasal AL, Propanoic acid, 2-hydroxy-, monoammonium salt, 52003-58-4, Lac hydrin, Lactic acid ammonium salt, 67M901L9NQ, BMS-186091, Propanoic acid, 2-hydroxy-, ammonium salt (1:1), DTXSID3052808, NSC-760427, Geri-Hydrolac, Ultravate X, RefChem:58663, AMMONIUM LACTATE SYRUP, Lactic Acid/Ammonium Hydroxide, DTXCID501510534, 208-214-8, 856-973-4, Lac-hydrin, Ammonium (+-)-lactate, Ammonium lactate [USAN], azanium;2-hydroxypropanoate, Lactate (monoAmmonium), 2-Hydroxypropanoic acid monoammonium salt, Ammonium lactate (USAN), EINECS 208-214-8, BMS 186091, UNII-67M901L9NQ, (+/-)-Ammonium lactate; BMS 186091; Lac-Hydrin; W 1001-10, Lac-Hydrin (TN), ammonium2-hydroxypropanoate, AMMONIUM LACTATE [MI], AMMONIUM LACTATE [VANDF], Ammonium-L-2-hydroxy-propionate, Propanoic acid, 2-hydroxy-, monoammonium salt, (+-)-, AMMONIUM (+/-)-LACTATE, AMMONIUM LACTATE [MART.], Lactic acid ammonium salt (INN), AMMONIUM LACTATE [WHO-DD], HMS3264P05, HMS5085C05, EBC-26042, AMMONIUM LACTATE [ORANGE BOOK], CCG-213638, DB06768, NSC 760427, FA181979, DB-071380, DB-253788, D02920, EN300-7585403, 515-98-052003-58-4(replacedby515-98-0), ()-Ammonium lactate; BMS 186091; Lac-Hydrin; W 1001-10, PROPANOIC ACID, 2-HYDROXY-, MONOAMMONIUM SALT, (+/-)-
Theoretical properties:
molecular_formula: C3H9NO3
molecular_weight: 107.11 g/mol
exact_mass: 107.058243149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 61.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
density: 1.2 at 59 °F (USCG, 1999) - Denser than water; will sink
Descriptions:
chembl: AMMONIUM LACTATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Ammonium lactate is a compound with formula NH4(C2H4(OH)COO). It is the ammonium salt of lactic acid. It has mild anti-bacterial properties.
It has E number "E328" and is the active ingredient of the skin lotions Amlactin and Lac-Hydrin.
Ammonium lactate is the chemical combination of lactic acid and ammonium hydroxide. It is used as a skin moisturizer lotion to treat dry, scaly, itchy skin. Those who are using it should avoid exposure to sunlight or artificial UV rays, such as sunlamps or tanning beds. Ammonium lactate makes skin more sensitive to sunlight, and skin is more likely to sunburn.
Ammonium lactate is sold as an over-the-counter medication Amlactin brand used for treating xerosis.
Compound: Ammonium malate
SMILES: O=C([O-])C(O)CC(=O)[O-].[NH4+].[NH4+]
InChIKey: KGECWXXIGSTYSQ-UHFFFAOYSA-N
Synonyms: Ammonium malate, 20261-05-6, 6283-27-8, Malic acid, ammonium salt, EINECS 243-649-7, DTXSID90889508, Butanedioic acid, hydroxy-, diammonium salt, Butanedioic acid, 2-hydroxy-, ammonium salt (1:2), MALIC ACID, DIAMMONIUM SALT, NSC-7799, RefChem:112175, AMMONIUM MALATE, (+-)-, DTXCID701028761, 243-649-7, 2P5380J2SK, EINECS 228-499-2, NSC 7799, UNII-2P5380J2SK, diazanium;2-hydroxybutanedioate, Diammonium 2-hydroxybutanedioate, Ammonium 2-hydroxysuccinate(x:1), AKOS025296228, Butanedioic acid, 2-hydroxy-, ammonium salt, NS00084379
Theoretical properties:
molecular_formula: C4H12N2O5
molecular_weight: 168.15 g/mol
exact_mass: 168.07462149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 3
Physical properties:
Descriptions:
wikipedia: Ammonium malate refers to organic compounds containing malate and ammonium.  Two stoichiometries are discussed: NH4H(C2H3OH(CO2)2) with one ammonium ion per formula unit, and (NH4)2(C2H3OH(CO2)2).  Malate, the conjugate base of malic acid, is chiral.  Consequently a variety of salts are possible, R vs S vs racemic.  The monoammonium salt has been crystallized as the monohydrate.
As a food additive, diammonium malate has been used as flavoring agent and as an acidity regulator. It has the E number E349.
Compound: Ammonium adipate
SMILES: O=C([O-])CCCCC(=O)[O-].[NH4+].[NH4+]
InChIKey: ZRSKSQHEOZFGLJ-UHFFFAOYSA-N
Synonyms: Ammonium adipate, 19090-60-9, Adipic acid, ammonium salt, RefChem:915713, 242-809-3, Hexanedioic acid, ammonium salt, Diammonium adipate, 3385-41-9, Hexanedioic acid, diammonium salt, diazanium;hexanedioate, Adipic acid ammonium salt, Adipic acid, diammonium salt, azane;hexanedioic acid, Hexanedioic acid,ammonium salt (1:2), Hexanedioic acid, ammonium salt (1:2), 9VH76YE3HU, MFCD00210236, diammonium hexanedioate, EINECS 222-196-9, UNII-9VH76YE3HU, ammoniumadipate, Hexanedioic aid, diammonium salt, EINECS 242-809-3, DTXSID30889466, NS00083547, Q473446
Theoretical properties:
molecular_formula: C6H16N2O4
molecular_weight: 180.20 g/mol
exact_mass: 180.11100700 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 82.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 3
Physical properties:
Descriptions:
wikipedia: Ammonium adipate is a compound with formula (NH4)2(C4H8(COO)2). It is the ammonium salt of adipic acid.  It is used as a food additive and has the E number E359.
Compound: Heptyl 4-hydroxybenzoate
SMILES: O=C(OCCCCCCC)c1ccc(O)cc1
InChIKey: ZTJORNVITHUQJA-UHFFFAOYSA-N
Synonyms: Heptyl 4-hydroxybenzoate, 1085-12-7, Heptylparaben, Heptyl p-hydroxybenzoate, Heptyl paraben, Nipaheptyl, n-Heptyl p-hydroxybenzoate, Staypro WS 7, Benzoic acid, 4-hydroxy-, heptyl ester, p-Hydroxybenzoic acid heptyl ester, BENZOIC ACID, p-HYDROXY-, HEPTYL ESTER, K2CIJ448IX, DTXSID4022523, NSC-309818, DTXCID002523, RefChem:145722, 214-115-0, n-Heptyl 4-hydroxybenzoate, p-Oxybenzoesaureheptylester, MFCD00016481, NSC 309818, 4-Hydroxybenzoic acid-n-heptyl ester, Benzoic acid, 4-hydroxy-, n-heptyl ester, CAS-1085-12-7, n-Heptyl paraben; Heptyl parahydroxybenzoate, Heptyl4-hydroxybenzoate, p-Oxybenzoesaureheptylester [German], EINECS 214-115-0, UNII-K2CIJ448IX, BRN 2726540, EcoStat HP, 4-Hydroxybenzoic Acid Heptyl Ester, Heptyl p-hydroxy benzoate, n-heptyl-p-hydroxybenzoate, HEPTYLHYDROXYBENZOATE, HEPTYLPARABEN [FCC], SCHEMBL66483, BIDD:ER0012, orb3136012, CHEMBL3186719, CHEBI:34788, Tox21_200540, Tox21_303458, 4-Hydroxy-benzoic Acid Heptyl Ester, MSK000086, NSC309818, Heptyl 4-hydroxybenzoate, AldrichCPR, AKOS016846150, FH64886, NCGC00248687-01, NCGC00257279-01, NCGC00258094-01, AS-58175, SY037556, DB-040833, CS-0207373, H0212, NS00021501, ST50825856, D90817, F144300, Q5732121
Theoretical properties:
molecular_formula: C14H20O3
molecular_weight: 236.31 g/mol
exact_mass: 236.14124450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 17
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 49 - 51 °C
solubility: 0.02 mg/mL at 30 °C
Descriptions:
pubchem: Heptyl p-hydroxybenzoate is a benzoate ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Heptylparaben (heptyl p-hydroxybenzoate) is a compound with formula C7H15(C6H4OHCOO). It is a paraben which is the heptyl ester of p-hydroxybenzoic acid.
Heptylparaben has also been found to be produced in some microorganisms including Microbulbifer.
As a food additive it has E number E209, and is used as a preservative.
Compound: Menitrazepam
SMILES: O=[N+]([O-])c1cc2C(=NCC(N(c2cc1)C)=O)C3=CCCCC3
InChIKey: CMFUDRPCXZQTOM-UHFFFAOYSA-N
Synonyms: Menitrazepam, Menitrazepam [INN:DCF], CB 4857, UNII-1243654WZK, 1243654WZK, CB-4857, 5-(1-Cyclohexen-1-yl)-1,3-dihydro-1-methyl-7-nitro-2H-1,4-benzodiazepin-2-one, MENITRAZEPAM [INN], DTXSID60182957, 2H-1,4-Benzodiazepin-2-one, 5-(1-cyclohexen-1-yl)-1,3-dihydro-1-methyl-7-nitro-, menitrazepamum, RefChem:156488, DTXCID00105448, 28781-64-8, 5-(cyclohexen-1-yl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one, orb2814838, SCHEMBL1005402, CHEMBL2106900, NS00120736, Q6817118, 5-(Cyclohex-1-en-1-yl)-1-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Theoretical properties:
molecular_formula: C16H17N3O3
molecular_weight: 299.32 g/mol
exact_mass: 299.12699141 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 78.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MENITRAZEPAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Menitrazepam is a drug which is a benzodiazepine derivative. It is similar in structure to tetrazepam and nimetazepam, with the 7-chloro group of tetrazepam replaced by nitro. It is a hypnotic agent used in the treatment of insomnia, and therefore has strong sedative, anticonvulsant, muscle relaxant, and anxiolytic actions like those of other hypnotic benzodiazepines. Menitrazepam is a good oral hypnotic agent, however, delay in the time for peak plasma levels to reach their maximum brings into question the benefit of menitrazepam for the treatment of insomnia when compared to other hypnotics. Typically, the sleep inducing properties of hypnotics occur within 0.5 hours. In some cases, as with temazepam and nitrazepam, strong hypnotic effects can be felt 15 to 20 minutes after oral ingestion.
Compound: SCHEMBL2922409
SMILES: O=[N+]([O-])c1cc2C(=N[C@@H](C)C(Nc2cc1)=O)c3ccccc3
InChIKey: PRMIWZTXQDCXCT-JTQLQIEISA-N
Synonyms: SCHEMBL2922409
Theoretical properties:
molecular_formula: C16H13N3O3
molecular_weight: 295.29 g/mol
exact_mass: 295.09569129 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 87.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Ethyl 3-aminopropanoate
SMILES: O=C(OCC)CCN
InChIKey: GSQBIOQCECCMOQ-UHFFFAOYSA-N
Synonyms: Ethyl 3-aminopropanoate, 924-73-2, ZWD52URW2Y, DTXSID20329386, RefChem:1084855, DTXCID10203368, 3-amino-propionic acid ethyl ester, Beta-alanine ethyl ester, 3-aminopropionic acid ethyl ester, ethyl beta-alaninate, MFCD02114093, Ethyl 3-aminopropionate, Ethyl beta-alanate, b-alanine ethyl ester, Ethyl3-aminopropanoate, UNII-ZWD52URW2Y, Ethyl beta-aminopropionate, Ethyl 3-aminopropanoate #, SCHEMBL64965, ETHYL .BETA.-ALANATE, SCHEMBL421929, SCHEMBL8924003, CHEMBL1907041, .BETA.-ALANINE ETHYL ESTER, ETHYL .BETA.-AMINOPROPIONATE, STL304618, AKOS016010779, NCGC00247377-01, BP-12614, BS-12863, PD197324, CS-0343396, EN300-56438, F19878, Q4897178
Theoretical properties:
molecular_formula: C5H11NO2
molecular_weight: 117.15 g/mol
exact_mass: 117.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 8
topological_polar_surface_area: 52.3 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: β-Alanine ethyl ester is the ethyl ester of the non-essential amino acid β-alanine. It would be expected to hydrolyse within the body to form β-alanine.