CAS 218-01-9|Chrysene 99%|chrysene|chrysene|1,2,5,6-Dibenzonaphthalene|Benzo[a]phenanthrene|1,2-Benzphenanthrene|Chrysene|屈|Chrysene|Chloroxylenol-d6|2-Chloro-5-hydroxy-m-xylene-d6|2,6-Dimethyl-4-h...

General Information

Structure

Molecular Formula

C₁₈H₁₂

Molecular Mass

228.28788

Exact Mass

228.09390038

Charge

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

InChIKey

WDECIBYCCFPHNR-UHFFFAOYSA-N

Canonic Smiles

c1ccc2c(c1)c1ccc3c(c1cc2)cccc3

Isomeric Smiles

c1cccc2c3c(ccc12)c1ccccc1cc3

Calculated Properties

JChem

LogD (pH = 7.4)

4.94

LogD (pH = 5.5)

4.94

Log P

4.94

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Polar Surface Area

0.00

Polarizability

26.55

Molar Refractivity

75.41

LOG S

-7.07

Data Source

Names and Identifiers

Synonyms

Chrysene 99%1,2,5,6-DibenzonaphthaleneBenzo[a]phenanthrene1,2-BenzphenanthreneChrysene屈ChryseneEspadol-d62,6-Dimethyl-4-hydroxy-1-chlorobenzene-d6Parametaxylenol-d6p-Chloro-3,5-xylenol-d6Ottasept-d62-Chloro-5-hydroxy-1,3-dimethylbenzene-d64-Chloro-m-xylenol-d6Finecide C 2000-d6Hokubarine E 400-d62-Chloro-5-hydroxy-m-xylene-d6PCMX-d6Benzytol-d6Chloroxylenol-d6Dettol-d6Husept Extra-d64-Chloro-5,3-dimethylphenol-d6Desson-d6Chloroxylenol-d64-Chloro-3,5-xylenol-d6Ottasept Extra-d6Nipacide PX-d6Ecotru-d6NSC 4971-d6RBA 777-d6Camel-d6p-Chloro-m-Xylenol-d64-Chloro-3,5-dimethylphenol-d61,2,5,6-dibenzoNaphthaleneBenz[a]phenanthrenebenzo[a]phenanthrenechryseneChryseneChrysen1,2,5,6-dibenzonaphthalene1,2-Benzophenanthrene

IUPAC Traditional name

chrysene

IUPAC name

chrysene

Names and Identifiers

Registration numbers

Beilstein Number

CAS Number

MDL Number

EC Number

PubChem SID

162074421248922042486192557269552

PubChem CID

917110457109

Unique Ingredient Identifier

Wikipedia Title

Chemspider ID

CHEMBL

CHEBI ID

51687CHEBI:33087CHEBI:34639CHEBI:51687

KEGG ID

C14222

Patent number

US2007254364US2003108892WO2008156205US2008221218EP0805188EP1457548

MetaCyc Database

CPD-13772

BRENDA Ligand Database

35043

PubMed Citation Links

245196332438246724128549

BRENDA Database

1.11.1.131.14.12.121.11.1.16

BKMS React Database

Gmelin ID

ACToR Database

BindingDB Database

CompTox Database

SureChEMBL Database

MetaboLights Database

MTBLS2871MTBLS630

Registration numbers

Properties

Safety Information

Toxic

GC0700000

53-45-60-61

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Wikipedia

Chrysene

Sigma Aldrich

27220

Quantity
λ 268 nm, log ε 5.10

35754

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.

BCR269

Legal Information
BCR is a registered trademark of European Commission

TRC

C427952

Labelled Chloroxylenol. Chloroxylenol is an antiseptic and germicide. Chloroxylenol is used for mildew prevention. Chloroxylenol is also an antibacterial.

ChEBI

CHEBI:51687

An ortho-fused polycyclic arene found commonly in the coal tar.

Molecule Details

References

PubChem Literature

From Data Sources

• Focazio, M., et al.: Sci. Total Environ., 402, 201 (2002)

• Heberer, T., et al.: Toxicol. Lett., 131, 5 (2002)

• Nikolaou, A., et al.: Anal. Bioanal. Chem., 387, 1225 (2002)

• Miege, C., et al.: Environ. Pollut., 157, 1721 (2002)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC Traditional name

chrysene

IUPAC name

chrysene

Registration numbers

Beilstein Number

CAS Number

MDL Number

EC Number

PubChem SID

162074421248922042486192557269552

PubChem CID

917110457109

Unique Ingredient Identifier

Wikipedia Title

Chemspider ID

CHEMBL

CHEBI ID

51687CHEBI:33087CHEBI:34639CHEBI:51687

KEGG ID

C14222

Patent number

US2007254364US2003108892WO2008156205US2008221218EP0805188EP1457548

MetaCyc Database

CPD-13772

BRENDA Ligand Database

35043

PubMed Citation Links

245196332438246724128549

BRENDA Database

1.11.1.131.14.12.121.11.1.16

BKMS React Database

Gmelin ID

ACToR Database

BindingDB Database

CompTox Database

SureChEMBL Database

MetaboLights Database

Molecule Details

27220

Quantity
λ 268 nm, log ε 5.10

35754

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.

BCR269

Legal Information
BCR is a registered trademark of European Commission

TRC

C427952

Labelled Chloroxylenol. Chloroxylenol is an antiseptic and germicide. Chloroxylenol is used for mildew prevention. Chloroxylenol is also an antibacterial.

ChEBI

CHEBI:51687

An ortho-fused polycyclic arene found commonly in the coal tar.

References

PubChem Literature

From Data Sources

• Focazio, M., et al.: Sci. Total Environ., 402, 201 (2002)

• Heberer, T., et al.: Toxicol. Lett., 131, 5 (2002)

• Nikolaou, A., et al.: Anal. Bioanal. Chem., 387, 1225 (2002)

• Miege, C., et al.: Environ. Pollut., 157, 1721 (2002)

Bioactivity

PubChem BioAssay

Properties

Safety Information

Toxic

GC0700000

53-45-60-61

Molecule

ID:87313