Pyrene
PubChem CID: 31423
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| Compound Synonyms | PYRENE, 129-00-0, Benzo[def]phenanthrene, Pyren, beta-Pyrene, Benzo(def)phenanthrene, .beta.-Pyrene, CCRIS 1256, CHEBI:39106, HSDB 4023, EINECS 204-927-3, UNII-9E0T7WFW93, NSC 17534, 9E0T7WFW93, Coal tar pitch volatiles:pyrene, DTXSID3024289, AI3-23977, Pyrene-13C6, MFCD00004136, NSC-17534, NSC-66449, 1346601-04-4, CHEMBL279564, DTXCID804289, EC 204-927-3, NSC17534, Pyrene sublimed grade, NCGC00090910-03, PYRENE (IARC), PYRENE [IARC], Pyren [German], Pireno, 41496-25-7, Pyrene[def]phenanthrene, Pyrene, Benzo[def]phenanthrene, NSC 17534, NSC 66449, beta-Pyrine, Pyrene, Powder, Coal tar pitch volatiles: pyrene, Pyrene 10 microg/mL in Cyclohexane, Pyren(GERMAN), Pyrene 10 microg/mL in Acetonitrile, Pyrene 100 microg/mL in Acetonitrile, Pyrene, 98%, PYRENE [HSDB], benzo(d,e,f)phenanthrene, {Benzo[def]phenanthrene}, PYRENE [MI], Epitope ID:119715, Pyrene, analytical standard, Pyrene, crystalline, 95%, Benzo (d,e,f) phenanthrene, Pyrene (ACD/Name 4.0), BIDD:ER0347, Pyrene, sublimed grade, 99%, Pyrene (purified by sublimation), HMS3749I11, CS-B1735, NSC66449, WDC60104, WLN: L666 B6 2AB PJ, Tox21_400063, BDBM50214608, STL570454, AKOS000269680, FP09978, NCGC00090910-01, NCGC00090910-02, NCGC00090910-04, AS-13613, CAS-129-00-0, HY-103609, NS00010701, P1104, P2072, Pyrene, BCR(R) certified Reference Material, EN300-174930, AB-131/40897138, Pyrene, purum, for fluorescence, >=97.0% (GC), Q415723, Pyrene, certified reference material, TraceCERT(R), Z57901968, Pyrene, puriss. p.a., for fluorescence, >=99.0% (GC), 204-927-3, 8P0, InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q16678, P04798, P05177, Q99714, P16473, P00352, P15917, P15428, P08684, P10828, Q12809, P37231, Q16236, P54803, Q10471, P0DTD1, P10275, Q03181, P04792 |
| Iupac Name | pyrene |
| Prediction Hob | 1.0 |
| Class | Pyrenes |
| Target Id | NPT1604, NPT1603, NPT208, NPT149, NPT210, NPT94, NPT151, NPT109 |
| Xlogp | 4.9 |
| Superclass | Benzenoids |
| Molecular Formula | C16H10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBEAQIROQSPTKN-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -7.099 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 4.069 |
| Synonyms | Benzo[def]phenanthrene, beta-Pyrene, Pyren, b-Pyrene, Β-pyrene, Benzpyrene, Coal tar pitch volatiles:pyrene, Pyrene (acd/name 4.0), {Benzo[def]phenanthrene} |
| Compound Name | Pyrene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -4.9083872 |
| Inchi | InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H |
| Smiles | C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pyrenes |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all