Standard Compound Records

Database Entry: cq_10175

2D-Structure

3D-Structure

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Basic Information

Name:Pyrene
Synonyms:Pyrene;129-00-0;76165-23-6;AI3-23977;Benzo(def)phenanthrene;CCRIS 1256;Coal tar pitch volatiles: pyrene;EINECS 204-927-3;HSDB 4023;NSC 17534;PYRENE;Pyren [German];beta-Pyrene;pyrene;Benzo[def]phenanthrene;Pyren;Pyrene[def]phenanthrene
Molecular Weight:202.2506
Formula:C16H10
CAS:129-00-0;76165-23-6
Isomeric SMILES:C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
Canonical SMILES:C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
InChI:InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
Experimental Water Solubility:0.135 mg/L [MILLER,MM ET AL. (1985)]
Predicted Water Solubility:5.08 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.88 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.90 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14335
PubChem SID:173502
PubChem CID:31423
ChemIDplus:000129000
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0841|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311413,14,111126.5N_AN_A125.5
2C312415,16,221126.5N_AN_A125.5
3C313511,21,333127.5N_AN_A124.6
4C314511,22,443127.5N_AN_A124.6
5C315512,23,553127.5N_AN_A124.6
6C316512,24,663127.5N_AN_A124.6
7C317619,21,777126.5N_AN_A127.0
8C318620,22,887126.5N_AN_A127.0
9C319617,23,997126.5N_AN_A127.0
10C320618,24,10107126.5N_AN_A127.0
11C421713,17,251111129.5N_AN_A130.9
12C422714,18,251211129.5N_AN_A130.9
13C423715,19,261311129.5N_AN_A130.9
14C424716,20,261411129.5N_AN_A130.9
15C425821,22,261515125.0N_AN_A124.7
16C426823,24,251615125.0N_AN_A124.7
17H1111N_AN_A7.82N_AN_AN_A
18H2112N_AN_A7.82N_AN_AN_A
19H3213N_AN_A8.0N_AN_AN_A
20H4214N_AN_A8.0N_AN_AN_A
21H5215N_AN_A8.0N_AN_AN_A
22H6216N_AN_A8.0N_AN_AN_A
23H7317N_AN_A7.71N_AN_AN_A
24H8318N_AN_A7.71N_AN_AN_A
25H9319N_AN_A7.71N_AN_AN_A
26H10320N_AN_A7.71N_AN_AN_A

Mass Spectra related

C12N14 Mass data:202.078250321
C13N14 Mass data:218.131927726
C12N15 Mass data:202.078250321
C13N15 Mass data:218.131927726

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: