Anthracene
PubChem CID: 8418
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| Compound Synonyms | ANTHRACENE, 120-12-7, Paranaphthalene, Anthracin, Tetra Olive N2G, Anthracen, Anthrazen, Anthracene, pure, Anthracen [German], CCRIS 767, HSDB 702, CHEBI:35298, NSC 7958, EINECS 204-371-1, Anthraxcene, Acen, p-Naphthalene, AI3-00155, UNII-EH46A1TLD7, EH46A1TLD7, DTXSID0023878, Sterilite hop defoliant, NSC7958, Coal tar pitch volatiles:anthracene, NSC-7958, MFCD00001240, DTXCID203878, WLN: L C666J, EC 204-371-1, NCGC00163972-01, ANTHRACENE (IARC), ANTHRACENE [IARC], C14315, Anthracene, analytical standard, antraceno, AN3, CAS-120-12-7, Deuterated anthracene, acene, acenes, antracene, Azen, 9-Anthracene, ANTHRACENE (1,2,3,4,5,6,7,8,9,10-D10), Anthracene, labeled with deuterium, Anthracene technical, Anthracene, Reagent, Coal tar pitch volatiles: anthracene, HRACENE, PARANAPTHALENE, Anthracene, Practical, ANTHRACENE [MI], ANTHRACENE [HSDB], Epitope ID:119716, A89200_ALDRICH, 40076_SUPELCO, 48567_SUPELCO, 48647_SUPELCO, 331481_ALDRICH, 46051_RIEDEL, CHEMBL333179, Anthracene, puriss., 99.0%, 10580_FLUKA, 34F - WFD F, Anthracene, reagent grade, 97%, CHEBI:35297, Anthracene, zone-refined, >=99%, 141062_SIAL, Anthracene, ReagentPlus(R), 99%, Anthracene (purified by sublimation), Tox21_202226, Tox21_300014, Anthracene, sublimed grade, >=99%, BDBM50060894, STK398386, AKOS000119970, Anthracene polycyclic aromatic compound, AC-5799, FA01372, Anthracene 10 microg/mL in Acetonitrile, NCGC00163972-02, NCGC00163972-03, NCGC00254204-01, NCGC00259775-01, 54261-80-2, Anthracene 100 microg/mL in Acetonitrile, AS-14635, A0405, A0495, A0992, A3437, NS00010699, EN300-18023, Anthracene Zone Refined (number of passes:30), D88363, Anthracene, vial of 250 mg, analytical standard, Anthracene, Zone Refined (number of passes:30), A804437, Q422152, Anthracene, certified reference material, TraceCERT(R), Anthracene, suitable for scintillation, >=99.0% (GC), F0001-0328, InChI=1/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10, 204-371-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCCC3CC2C1 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | cccccc6)cccc6)cccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Anthracenes |
| Description | Anthracene, also known as anthrazen or anthracene, sodium salt, ion (1-), is a member of the class of compounds known as anthracenes. Anthracenes are organic compounds containing a system of three linearly fused benzene rings. Anthracene can be found in sorrel, which makes anthracene a potential biomarker for the consumption of this food product. Anthracene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Anthracene is a solid polycyclic aromatic hydrocarbon (PAH) of formula C14H10, consisting of three fused benzene rings. It is a component of coal tar. Anthracene is used in the production of the red dye alizarin and other dyes. Anthracene is colorless but exhibits a blue (400-500 nm peak) fluorescence under ultraviolet radiation . PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system (L10) (T3DB). |
| Scaffold Graph Node Level | C1CCC2CC3CCCCC3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9BEG3, Q03181, P03372, P11473, Q16236, P19838 |
| Iupac Name | anthracene |
| Prediction Hob | 1.0 |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.4 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10 |
| Scaffold Graph Node Bond Level | c1ccc2cc3ccccc3cc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWPLVEDNUUSJAV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -6.138 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.974 |
| Synonyms | (2h10)anthracene, ACEN, Acene, Acenes, Anthracen, Anthracen(german), Anthracene oil, Anthracene oil (coal tar fraction), ANTHRACENE- D10, Anthracene, pure, Anthracene, scintillator, anthracene, sodium salt, ion (1-), Anthracin, Anthrazen, AZEN, Bis-alkylamino anthracene, Coal tar pitch volatiles: anthracene, Coal tar pitch volatiles:anthracene, Green oil, P-naphthalene, Paranaphthalene, Polyacenes, Sterilite hop defoliant, Tetra Olive N2G, Anthracene, sodium salt, ion (1-), anthracene |
| Esol Class | Moderately soluble |
| Compound Name | Anthracene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 178.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.4885508 |
| Inchi | InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H |
| Smiles | C1=CC=C2C=C3C=CC=CC3=CC2=C1 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anthracenes |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
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