Benzo[a]pyrene
PubChem CID: 2336
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | benzo[a]pyrene, 50-32-8, 3,4-Benzopyrene, BENZO(A)PYRENE, benzo[pqr]tetraphene, 3,4-Benzpyrene, benzo[def]chrysene, Benzpyrene, 6,7-Benzopyrene, 3,4-BP, Benz[a]pyrene, 3,4-Benz[a]pyrene, 3,4-Benzopirene, 3,4-Benzpyren, B(a)P, Benz(a)pyrene, Benzo(d,e,f)chrysene, 3,4-Benz(a)pyrene, 3,4 Benzpyrene, (B(a)P), RCRA waste number U022, Benzo[d,e,f]chrysene, 3,4-Benzo(a)pyrene, B[a]p, NSC 21914, 3,4 Benzopyrene, Benzo(def)chrysene, 3,4-benzylpyrene, BP, CCRIS 76, CHEBI:29865, HSDB 2554, Benzo[A]-Pyrene, 3,4-Benzypyrene, EINECS 200-028-5, UNII-3417WMA06D, DTXSID2020139, AI3-50461, 3417WMA06D, MFCD00003602, NSC-21914, CHEMBL31184, DTXCID40139, NSC21914, benzo(pqr)tetraphene, BENZO(A)PYRENE-7 8-D2 98, 3,4-Benzopyrene (purified by sublimation), BENZO(A)PYRENE (IARC), BENZO(A)PYRENE [IARC], 3,4-Benzpyren [German], 3,4-Benzopirene [Italian], Benzo[a]pyrene (BaP), RCRA waste no. U022, Benzopireno, Benzo(a)pyrene radical cation, Benzo(a)pyrene, radical ion(1+), Benzo(a)pyrene, radical ion(1-), Benzo (a) pyrene, Benzo[d,f]chrysene, W62, 6,7-Benzpyren, Benzo(a)pyrene, labeled with tritium, Benzo(3,4)pyrene, radical ion(1+), 42299-33-2, 6699-27-0, Spectrum_001871, Coal tar pitch volatiles: benzo(a)pyrene, SpecPlus_000953, Benzo[a]pyrene 1000 microg/mL in Acetone, Spectrum2_001081, Spectrum3_001695, Spectrum4_000609, Spectrum5_001824, 3 pound not4-Benzopyrene, Benzo[a]pyrene 10 microg/mL in Acetonitrile, Benzo[a]pyrene 100 microg/mL in Acetonitrile, Benzo[a]pyrene 100 microg/mL in Cyclohexane, Benzo[a]pyrene (Standard), Epitope ID:117721, BENZO(A)PYRENE [MI], BSPBio_003250, KBioGR_001138, KBioSS_002390, MLS002695983, BIDD:ER0497, DivK1c_007049, SPBio_001122, 3,4-Benzopyrene (carcinogen), BENZO(A)PYRENE [HSDB], KBio1_001993, KBio2_002385, KBio2_004953, KBio2_007521, KBio3_002470, MSK4305, HMS3089C04, HMS3746C17, 52 - Low Level CIP2 contaminants, Benzo[a]pyrene, >=96% (HPLC), Tox21_200710, 3,4-BENZPYRENE (CARCINOGEN), BDBM50137506, CCG-39759, AKOS015907666, CS-7789, FB18224, HY-107377R, CAS-50-32-8, WLN: L D6 B6666 2AB TJ, NCGC00178185-01, NCGC00178185-02, NCGC00258264-01, 34505-58-3, NCI60_001824, SMR000393676, SY048151, DB-071166, HY-107377, B0085, NS00006321, C07535, A828067, Benzo[a]pyrene, vial of 1 g, analytical standard, Q306051, Benzo[a]pyrene, 3,4-Benz[a]pyrene, 3,4-Benzopyrene, BRD-K09668667-001-02-0, Benzo[a]pyrene, certified reference material, TraceCERT(R), Benzo[a]pyrene, analytical standard, for environmental analysis, Benzo[a]pyrene, 3,4-Benzopyrene, benzo[pqr]tetraphene, BENZO(A)PYRENE, 200-028-5 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P35869, O75164, Q16236, O95149, P83916, Q9UNA4, P84022, P22303, P05177, P21397, P06241, P04626, Q8IUX4, O75496, P17405, P43220, Q13526, Q9Y6L6, Q9NPD5, P0DTD1, P10275, Q03181, P04792, P19838, P05412 |
| Iupac Name | benzo[a]pyrene |
| Prediction Hob | 1.0 |
| Class | Pyrenes |
| Target Id | NPT155, NPT204, NPT208, NPT261, NPT14, NPT286 |
| Xlogp | 6.0 |
| Superclass | Benzenoids |
| Subclass | Benzopyrenes |
| Molecular Formula | C20H12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMMWHPNWAFZXNH-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -8.053 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.455 |
| Synonyms | (b(a)p), 3,4-Benzopyrene, 3,4-Benzpyrene, 3,4-BP, Benzo(a)pyrene, Benzo[def]chrysene, Benzpyrene, BP, 3,4 Benzpyrene, 3,4 Benzopyrene |
| Compound Name | Benzo[a]pyrene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 252.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -5.905459199999999 |
| Inchi | InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H |
| Smiles | C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzopyrenes |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all