JAZL/ChemGist-CHON huggingface dataset:
Compound: Escaline
SMILES: O(c1c(OC)cc(CCN)cc1OC)CC
InChIKey: RHOGRSKNWDNCDN-UHFFFAOYSA-N
Synonyms: Escaline, 39201-82-6, 4-Ethoxy-3,5-dimethoxybenzeneethanamine, Q13F1C1N8I, ETHYLAMINE, 3,5-DIMETHOXY-4-ETHOXYPHENYL-, RefChem:1070585, 2-(4-ethoxy-3,5-dimethoxyphenyl)ethanamine, Benzeneethanamine, 4-ethoxy-3,5-dimethoxy-, 3,5-Dimethoxy-4 ethoxyphenylethylamine, 3,5-dimethoxy-4-ethoxyphenethylamine, CHEMBL319415, BRN 3291768, UNII-Q13F1C1N8I, 3,5-Methoxy-4-ethoxyphenethylamine, E (PSYCHEDELIC), 2-(4-Ethoxy-3,5-dimethoxyphenyl)ethan-1-amine, SCHEMBL1119068, DTXSID60192455, PBA20182, BDBM50059893, NS00017683, 2-(4-Ethoxy-3,5-dimethoxy-phenyl)-ethylamine, Q3057837
Theoretical properties:
molecular_formula: C12H19NO3
molecular_weight: 225.28 g/mol
exact_mass: 225.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 16
topological_polar_surface_area: 53.7 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: Escaline (E), also known as 3,5-dimethoxy-4-ethoxyphenethylamine, is a psychedelic drug of the phenethylamine and scaline families related to mescaline. It is the 4-ethoxy analogue of mescaline (3,4,5-trimethoxyphenethylamine) and the phenethylamine (non-α-methyl) analogue of 3C-E (3,5-dimethoxy-4-ethoxyamphetamine). The drug has been encountered as a novel designer drug.
SMILES: O=C1C(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C)C(C)(C)CC1)C
InChIKey: FDSDTBUPSURDBL-DKLMTRRASA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A carotenone that consists of β,β-carotene bearing two oxo substituents at positions 4 and 4'.
chembl: CANTHAXANTHIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=c1c2c3[nH]c4c(c5c(=O)c6c(cccc6)c(c5cc4)=O)[nH]c3ccc2c(=O)c7c1cccc7
InChIKey: UHOKSCJSTAHBSO-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C28H15N2O4+
molecular_weight: 443.4 g/mol
exact_mass: 443.10318196 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 34
topological_polar_surface_area: 94.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: ADAMANTANE
SMILES: C12CC3CC(C1)CC(C2)C3
InChIKey: ORILYTVJVMAKLC-UHFFFAOYSA-N
Synonyms: ADAMANTANE, 281-23-2, Tricyclo[3.3.1.13,7]decane, Tricyclo[3.3.1.1(3,7)]decane, Tricyclo(3.3.1.13,7)decane, PJY633525U, NSC-527913, DTXSID5022017, CHEBI:40519, tricyclo(3.3.1.1(3,7))decane, RefChem:388771, DTXCID302017, 206-001-4, Adamantan, tricyclo[3.3.1.1~3,7~]decane, MFCD00074719, A 0696; NSC 527913, tricyclo[3.3.1.1]decane, Adamantane; Tricyclo[3.3.1.1(3),7]decane, EINECS 206-001-4, NSC 527913, UNII-PJY633525U, Adamantane; >99%, Adamantane, >=99%, ADAMANTANE [MI], SCHEMBL834, EC 206-001-4, SCHEMBL12761, SCHEMBL68765, SCHEMBL122837, SCHEMBL190842, SCHEMBL192306, SCHEMBL211317, SCHEMBL975352, orb1301611, SCHEMBL1065540, SCHEMBL1527414, SCHEMBL2013799, SCHEMBL2945667, SCHEMBL4175319, CHEMBL1230831, SCHEMBL15675078, SCHEMBL16279546, HY-N2427, Adamantane (purified by sublimation), EBC-47176, MSK9042-100M, NSC527913, SBB056628, Tricyclo[3.3.1.1<3,7>]decane, Adamantane Tricyclo[3.3.1.1]decane, AKOS000119960, AKOS004908007, AKOS016354066, DB03627, DS-4960, EBC-617473, FA01417, Tricyclo(3,3,1,1,<3,7>)-decane, AS-12242, Adamantane Solution in Methanol, 100ug/mL, DB-004015, A0696, A3233, CS-0022641, NS00006508, S2869, ST50975605, EN300-19684, D88553, F101255, Q351461, F0001-0891, Z104474730, InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H
Theoretical properties:
molecular_formula: C10H16
molecular_weight: 136.23 g/mol
exact_mass: 136.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Adamantane is a polycyclic alkane and a member of adamantanes.
chembl: ADAMANTANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Adamantane is an organic compound with formula C10H16 or, more descriptively, (CH)4(CH2)6. Adamantane molecules can be described as the fusion of three cyclohexane rings. The molecule is both rigid and virtually strain-free. Adamantane is the most stable isomer of C10H16. The spatial arrangement of carbon atoms in the adamantane molecule is the same as in the diamond crystal. This similarity led to the name adamantane, which is derived from the Greek adamantinos (relating to steel or diamond). It is a white solid with a camphor-like odor. It is the simplest diamondoid.
The discovery of adamantane in petroleum in 1933 launched a new field of chemistry dedicated to the synthesis and properties of polyhedral organic compounds. Adamantane derivatives have found practical application as drugs, polymeric materials, and thermally stable lubricants.
Compound: 3-PENTANONE
SMILES: O=C(CC)CC
InChIKey: FDPIMTJIUBPUKL-UHFFFAOYSA-N
Synonyms: 3-PENTANONE, Pentan-3-one, Diethyl ketone, 96-22-0, Dimethylacetone, Methacetone, Propione, Metacetone, Ethyl ketone, Diethylcetone, DIETHYLKETONE, Pentanone-3, Ethyl propionyl, DTXSID6021820, 9SLZ98M9NK, NSC-8653, DTXCID301820, CHEBI:87755, RefChem:95267, 202-490-3, NSC 8653, MFCD00009320, DEK, Diethylcetone [French], HSDB 5301, EINECS 202-490-3, UN1156, UNII-9SLZ98M9NK, diethylketon, di-ethyl ketone, AI3-24337, 3-pentanon, 3-penta none, ethyl ethyl ketone, 1-pentan-3-one, 1,3-Dimethylacetone, 3-Pentanone, >=99%, EC 202-490-3, DIETHYL KETONE [MI], 3-PENTANONE [HSDB], SCHEMBL42679, CHEMBL45315, SCHEMBL127111, SCHEMBL129478, SCHEMBL493694, SCHEMBL1800600, SCHEMBL1887087, SCHEMBL3791028, SCHEMBL9021507, WLN: 2V2, (C2H5)2CO, 3-Pentanone, analytical standard, 3-Pentanone, for HPLC, 96%, NSC8653, Tox21_200677, BBL027755, LMFA12000001, MSK001100, STL281851, AKOS000119714, EBC-627202, MSK001100-100A, UN 1156, CAS-96-22-0, 3-Pentanone, ReagentPlus(R), >=99%, MSK001100-1000A, NCGC00166068-01, NCGC00166068-02, NCGC00258231-01, 3-Pentanone 100 microg/mL in Acetonitrile, NS00005016, P0061, EN300-20108, Diethyl ketone [UN1156]  [Flammable liquid], 3-Pentanone Solution in Acetonitrile, 100ug/mL, 3-Pentanone, ReagentPlus(R), >=99.0% (GC), 3-Pentanone Solution in Acetonitrile, 1000ug/mL, F094591, Q223112, F0001-2290, Z104476878, InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H
Theoretical properties:
molecular_formula: C5H10O
molecular_weight: 86.13 g/mol
exact_mass: 86.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 6
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless, mobile liquid
color: Colorless, mobile liquid
odor: Acetone odor
boiling_point: 216 °F at 760 mmHg (USCG, 1999)
melting_point: -44 °F (USCG, 1999)
density: 0.8159 at 66.2 °F (USCG, 1999) - Less dense than water; will float
solubility: 5 % (NIOSH, 2024)
flash_point: 55 °F (USCG, 1999)
vapor_pressure: 25.85 mmHg (USCG, 1999)
Descriptions:
pubchem: Pentan-3-one is a pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite.
chebi: A pentanone that is pentane carrying an oxo group at position 3. It has been isolated from  <em>Triatoma brasiliensis</em> and <em>Triatoma infestans</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Pentanone (also known as diethyl ketone) is a simple, symmetrical dialkyl ketone.  It is a colorless liquid ketone with an odor like that of acetone. It is soluble in about 25 parts water, but miscible with organic solvents.
Compound: Styphnic acid
SMILES: O=[N+]([O-])c1c(O)c([N+](=O)[O-])cc(c1O)[N+](=O)[O-]
InChIKey: IXHMHWIBCIYOAZ-UHFFFAOYSA-N
Synonyms: Styphnic acid, 2,4,6-TRINITRORESORCINOL, 82-71-3, 1,3-Benzenediol, 2,4,6-trinitro-, 2,4,6-Trinitro-1,3-benzenediol, Trinitroresorcinol, Resorcinol, 2,4,6-trinitro-, 2,4-Dihydroxy-1,3,5-trinitrobenzene, NSC 36932, UN0394, CCRIS 3107, UNII-R4TJB1U00D, EINECS 201-436-6, R4TJB1U00D, UN0219, AI3-08927, 3-Hydroxy-2,4,6-trinitrophenol, NSC-36932, STYPHNIC ACID [MI], 2,4,6-Trinitro resorcinol, UN 0219 (Salt/Mix), UN 0394 (Salt/Mix), DTXSID7058880, 1,3-Dihydroxy-2,4,6-trinitrobenzene, UN-0219, UN-0394, RefChem:186163, DTXCID1048257, Resorcinol, 2,4,6-trinitro-(8CI), 201-436-6, IXHMHWIBCIYOAZ-UHFFFAOYSA-N, 2,4,6-trinitrobenzene-1,3-diol, Styphninsaure, 2,6-Trinitroresorcinol, Resorcinol,4,6-trinitro-, SCHEMBL69964, 2,6-Trinitro-1,3-benzenediol, WLN: WNR BQ DQ CNW ENW, NSC36932, STL194200, AKOS005068095, DB-056650, NS00002548, ST50973590, EN300-94763, Q82432
Theoretical properties:
molecular_formula: C6H3N3O8
molecular_weight: 245.10 g/mol
exact_mass: 244.99201406 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 178 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Styphnic acid (from Greek stryphnos "astringent"), or 2,4,6-trinitro-1,3-benzenediol, is a yellow astringent acid that forms hexagonal crystals. It is used in the manufacture of dyes, pigments, inks, medicines, and explosives such as lead styphnate. It is itself a low-sensitivity explosive, similar to picric acid, but explodes upon rapid heating.
SMILES: O=C(O)/C=C/C=C/C
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A sorbic acid having <i>trans</i>-double bonds at positions 2 and 4; a food preservative that can induce cutaneous vasodilation and stinging upon topical application to humans. It is the most thermodynamically stable of the four possible geometric isomers possible, as well as the one with the highest antimicrobial activity.
chembl: SORBIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
Compound: [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate
SMILES: O=C(Oc1c2c([nH]cc2CCN(CC)CC)ccc1)C
InChIKey: WYEVVQJLTXBMPM-UHFFFAOYSA-N
Synonyms: [3-[2-(diethylamino)ethyl]-1H-indol-4-yl] acetate, (3-(2-(diethylamino)ethyl)-1H-indol-4-yl) acetate, RefChem:905927, 1135424-15-5, 3-(2-(Diethylamino)ethyl)-1H-indol-4-yl acetate, 4-AcO-DET, Ethacetin, Ethylacybin, 4-Acetoxy-DET, 4-ACETOXY-N,N-DIETHYLTRYPTAMINE, UNII-43U8799479, 3-[2-(Diethylamino)ethyl]-1H-indol-4-yl acetate, 1H-Indol-4-ol, 3-[2-(diethylamino)ethyl]-, 4-acetate, 43U8799479, 3-(2-(Diethylamino)ethyl)-1H-indol-4-yl Acetate;, 1H-INDOL-4-OL, 3-(2-(DIETHYLAMINO)ETHYL)-, 4-ACETATE, SCHEMBL4212211, SCHEMBL29400822, DTXSID60647359, MFCD04972027, AKOS016007382, EN-0015, FD178342, PD045099, NS00017917, Q3491314
Theoretical properties:
molecular_formula: C16H22N2O2
molecular_weight: 274.36 g/mol
exact_mass: 274.168127949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 20
topological_polar_surface_area: 45.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Controlled Drugs and Substances Act (French: Loi réglementant certaines drogues et autres substances) is Canada's federal drug control statute. Passed in 1996 under Prime Minister Jean Chrétien's government, it repeals the Narcotic Control Act and Parts III and IV of the Food and Drugs Act, and establishes eight Schedules of controlled substances and two Classes of precursors. It provides that "The Governor in Council may, by order, amend any of Schedules I to VIII by adding to them or deleting from them any item or portion of an item, where the Governor in Council deems the amendment to be necessary in the public interest."
The Act serves as the implementing legislation for the Single Convention on Narcotic Drugs, the Convention on Psychotropic Substances, and the United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances.
SMILES: OC/C=C(/CCC=C(C)C)\C
InChIKey: GLZPCOQZEFWAFX-JXMROGBWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end.
chembl: GERANIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)/C=C(/CCC=C(C)C)\C
InChIKey: ZHYZQXUYZJNEHD-VQHVLOKHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A polyunsaturated fatty acid that is octa-2,6-dienoic acid bearing two methyl substituents at positions 3 and 7 (the 2<i>E</i>-isomer).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Rhodinol
SMILES: OCC[C@H](CCCC(=C)C)C
InChIKey: JGQFVRIQXUFPAH-JTQLQIEISA-N
Synonyms: Rhodinol, 6812-78-8, (-)-Rhodinol, (-)-alpha-citronellol, FEMA No. 2980, 7-Octen-1-ol, 3,7-dimethyl-, (3S)-, 1V437W60X9, (S)-ALPHA-CITRONELLOL, (S)-3,7-DIMETHYL-7-OCTENOL, DTXCID9027233, RefChem:1098082, 205-473-9, 229-887-4, DTXSID2047193, (3S)-3,7-dimethyloct-7-en-1-ol, 7-Octen-1-ol, 3,7-dimethyl-, (S)-, (3S)-3,7-Dimethyl-7-octen-1-ol, (S)-3,7-Dimethyl-7-octen-1-ol, 7-Octen-1-ol,3,7-dimethyl-, (3S)-, 1-citronellol, (S)-3,7-dimethyloct-7-en-1-ol, Rhodinol (natural), Rhodinol, (-)-, (-)-.alpha.-Citronellol, alpha-Citronellol, (-)-, 3(S)-CITRONELOL, EINECS 229-887-4, floral, lcitronellol, powdery, Geranium, rose fragrance, petal fresh, leavo citronellol, UNII-1V437W60X9, S-(-)-3,7-Dimethyl-7-octen-1-ol, 3,7-Dimethyl-7-octen-1-ol-, (S)-, Rhodinol Ex Citronella, RHODINOL [FHFI], RHODINOL [FCC], RHODINOL [MI], natural citronella fractions, RHODINOL (CHEMICAL), SCHEMBL1245695, CHEMBL3182701, DTXSID1047233, 7-Octen-1-ol,3,7-dimethyl-, 3,7-Dimethyl-(6- or 7-)octen-1-ol, NS00013172, Q387993
Theoretical properties:
molecular_formula: C10H20O
molecular_weight: 156.26 g/mol
exact_mass: 156.151415257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 11
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.860-0.880
solubility: Insoluble in glycerol, water; soluble in most fixed oils, propylene glycol
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Rhodinol is the chemical compound 3,7-dimethyloct-7-en-1-ol. As the (3S) isomer it is CAS 6812-78-8, and as the racemate it is CAS 141-25-3.
In the field of perfumery materials, the term may refer to L-citronellol, to mixtures comprising mostly L- or racemic citronellol and geraniol, or to mixtures comprising mostly racemic 3,7-dimethyloct-7-en-1-ol and racemic citronellol.
Two example synthetic Rhodinol products are Rhodinol 70, a racemic mixture comprising 40–60% 3,7-dimethyloct-7-en-1-ol and 40–60% citronellol, and Sigma-Aldrich Rhodinol, which consists of L-citronellol and geraniol.
Rhodinol is also provided in perfumery in natural grades as materials extracted from geranium or citronella, comprising principally citronellol and geraniol.
Rhodinol products are used in cosmetics and perfumery to impart flowery odors, particularly but not limited to being a component of rosy odor.
3,7-Dimethyloct-7-en-1-ol does not appear substantively in nature.
Compound: Cannabivarin
SMILES: O1c2c(c(O)cc(c2)CCC)-c3cc(C)ccc3C1(C)C
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Synonyms: Cannabivarin, 33745-21-0, Cannabivarol, 6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol, MHH8UW410N, DTXSID00187421, 6H-Dibenzo(b,d)pyran-1-ol, 6,6,9-trimethyl-3-propyl-, 6H-Dibenzo[b,d]pyran-1-ol, 6,6,9-trimethyl-3-propyl-, 6,6,9-trimethyl-3-propylbenzo(c)chromen-1-ol, RefChem:31469, DTXCID10109912, 6,6,9-trimethyl-3-propyl-6H-benzo(c)chromen-1-ol, 6,6,9-Trimethyl-3-propyl-6H-dibenzo[b,d]pyran-1-ol, CHEMBL4170268, Cannabivarin (CBV), CBNV, UNII-MHH8UW410N, orb1683008, SCHEMBL2671595, SCHEMBL29360929, SVTKBAIRFMXQQF-UHFFFAOYSA-N, BDBM50285610, MFCD20275219, AKOS040761454, DB14736, XC180157, CS-0064385, Cannabivarin - 20 mg/ml solution in methanol, H63765, 6,6,9-trimethyl-3-propyl-benzo[c]chromen-1-ol, Cannabivarin (CBV) 100 microg/mL in Acetonitrile, Q836258, Cannabivarin (CBV) 1000 microg/mL in Acetonitrile, 6,6,9-Trimethyl-3-propyl-6H-benzo[c]chromen-1-ol #
Theoretical properties:
molecular_formula: C19H22O2
molecular_weight: 282.4 g/mol
exact_mass: 282.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 29.5 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: Cannabivarin (CBV), also known as cannabivarol, is considered a non-psychoactive cannabinoid — it does not produce the euphoric side effects found in THC. Minor amounts of CBV are found in the hemp plant Cannabis sativa. It is an analog of cannabinol (CBN) with the side chain shortened by two methylene bridges (−CH2−). CBV is an oxidation product of tetrahydrocannabivarin (THCV, THV).
Compound: SCHEMBL243338
SMILES: Oc1c(c(O)cc(c1)CCC)[C@H]2C=C(CC[C@@H]2C(=C)C)C
InChIKey: REOZWEGFPHTFEI-CVEARBPZSA-N
Synonyms: SCHEMBL243338, GTPL11092
Theoretical properties:
molecular_formula: C19H26O2
molecular_weight: 286.4 g/mol
exact_mass: 286.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: METALDEHYDE
SMILES: O1C(OC(OC(OC1C)C)C)C
InChIKey: GKKDCARASOJPNG-UHFFFAOYSA-N
Synonyms: METALDEHYDE, 108-62-3, Metacetaldehyde, Slug-Tox, 2,4,6,8-Tetramethyl-1,3,5,7-tetraoxocane, Cekumeta, Acetaldehyde, tetramer, Ariotox, Halizan, Metason, 1,3,5,7-Tetroxocane, 2,4,6,8-tetramethyl-, Metaldehyd, Corry's Slug Death, Metaldeide, Acetaldehyde Tetramer, 2,4,6,8-Tetramethyl-1,3,5,7-tetraoxacyclooctane, 2,4,6,8-Tetramethyl-1,3,5,7-tetroxocane, Slugfest, r-2,c-4,c-6,c-8-Tetramethyl-1,3,5,7-tetroxocane, 4CI033VJYG, DTXSID1034715, CHEBI:81931, 37273-91-9, Antimilace, Schneckokorn, Limovet, Namekil, Limax, Slugit, Schnex-schneckentod, Suprasnail, Agrimort, Helarion, Puzomor, Terrasan-schneckentod gekoernt, Lumacrusk5, Snail-Kil, RefChem:156771, DTXCID9014715, DTXSID80109343, 203-600-2, MFCD00134115, Metaldehyd [German], Metaldeide [Italian], Caswell No. 548, Metaldehyde [BSI:ISO], EINECS 203-600-2, UN1332, UNII-4CI033VJYG, EPA Pesticide Chemical Code 053001, Antimilice, Metacetaldehyd, Blitzem, Deadline, Defender, AI3-15376, Aldehyde (meta), HSDB 1735, Farmon mini slug pellets, METALDEHYDE [MI], METALDEHYDE [ISO], SCHEMBL135215, orb1706993, orb3139854, CHEMBL2251334, Metaldehyde acetaldehyde tetramer, HY-B1870, MSK26003, AKOS015914986, CS-5210, UN 1332, UN-1332, DA-75431, LS-13521, Metaldehyde [UN1332]  [Flammable solid], M0076, NS00006999, C18744, F88284, Q412303
Theoretical properties:
molecular_formula: C8H16O4
molecular_weight: 176.21 g/mol
exact_mass: 176.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 36.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystalline powder
color: Crystalline powder
odor: Menthol odor
boiling_point: 115 °C (sublimes)
melting_point: 246.2 °C (closed capillary)
density: 1.27 at 20 °C
solubility: In water, 200 mg/L at 17 °C /Polymer/
flash_point: 97 °F (36 °C) (closed cup)
vapor_pressure: Vapor pressure is negligible at room temperature.
Descriptions:
pubchem: Metaldehyde is a member of the class of tetroxocanes that is 1,3,5,7-tetroxocane which carries four methyl groups at positions 2,4,6 and 8. It is a potent molluscicide and the active ingredient in most slug pellets used for crop protection. It has a role as a fuel and a molluscicide.
chebi: A member of the class of tetroxocanes that is 1,3,5,7-tetroxocane which carries four methyl groups at positions 2,4,6 and 8. It is a potent molluscicide and the active ingredient in most slug pellets used for crop protection.
chembl: METALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Metaldehyde is an organic compound with the formula (C8H16O4). It is used as a pesticide against slugs and snails. It is the cyclic tetramer of acetaldehyde.
SMILES: O=C/C=C/C(O)CCCCC
InChIKey: JVJFIQYAHPMBBX-FNORWQNLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>E</i> (<i>trans</i>) stereoisomer of 4-hydroxynon-2-enal; it is the primary α,β-unsaturated hydroxyalkenal produced by lipid peroxidation in cells.
chembl: 4-HYDROXYNON-2-ENAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.