Chrysene
PubChem CID: 9171
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| Compound Synonyms | CHRYSENE, 218-01-9, Benzo[a]phenanthrene, 1,2-Benzophenanthrene, 1,2-Benzphenanthrene, 1,2,5,6-Dibenzonaphthalene, Benz(a)phenanthrene, Benzo(a)phenanthrene, Chrysen, Benz[a]phenanthrene, RCRA waste number U050, CCRIS 161, 084HCM49PT, DTXSID0022432, CHEBI:51687, ChryseneNSC 6175, HSDB 2810, Coal tar pitch volatiles: chrysene, NSC 6175, NSC-6175, (4)PHENACENE, EINECS 205-923-4, MFCD00003698, UNII-084HCM49PT, CHEMBL85685, AI3-00867, DTXCID702432, NSC6175, 65777-08-4, CHRYSENE (IARC), CHRYSENE [IARC], Chrysene, analytical standard, RCRA waste no. U050, Chrysene (Standard), Chrysene 10 microg/mL in Cyclohexane, Chrysene, 95%, Chrysene, 98%, Chrysene 10 microg/mL in Acetonitrile, Chrysene 100 microg/mL in Acetonitrile, CHRYSENE [HSDB], CHRYSENE [MI], 1,5,6-Dibenzonaphthalene, Benzo[a]phenanthrene (purified by sublimation), BIDD:ER0418, BENZO (A) PHENANTHRENE, WLN: L E6 B666J, MSK4309, Tox21_202548, BDBM50128870, AKOS015904682, FB15612, HY-121107R, NCGC00163986-01, NCGC00260097-01, AS-39344, CAS-218-01-9, SY048799, DB-011521, DB-043876, HY-121107, CS-0079473, NS00010720, Chrysene, BCR(R) certified Reference Material, A815674, Q415465, Chrysene, certified reference material, TraceCERT(R), 205-923-4 |
|---|---|
| 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 | C1CCC2C(C1)CCC1C3CCCCC3CCC21 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | cccccc6)cccccc6cc%10)))cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCCC3CCC21 |
| Classyfire Subclass | Chrysenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P00492, P35869, Q16236, Q9R1A7 |
| Iupac Name | chrysene |
| Prediction Hob | 1.0 |
| Class | Phenanthrenes and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1289 |
| Xlogp | 5.7 |
| Superclass | Benzenoids |
| Subclass | Chrysenes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H12 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1c3ccccc3ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDECIBYCCFPHNR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0 |
| Logs | -7.301 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.503 |
| Synonyms | 1,2,5,6-Dibenzonaphthalene, 1,2-Benzophenanthrene, Benz[a]phenanthrene, Benzo[a]phenanthrene, Chrysen, chrysene |
| Esol Class | Moderately soluble |
| Compound Name | Chrysene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 228.3 |
| 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 | -5.6557227999999995 |
| Inchi | InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H |
| Smiles | C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Chrysenes |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Cyamopsis Tetragonoloba (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all