CAS 195-19-7|benzo(c)phenanthrene|tetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene|Benzo(c)phenanthrene|3,4-B...

General Information

Structure

Molecular Formula

C₁₈H₁₂

Molecular Mass

228.28788

Exact Mass

228.09390038

Charge

InChI

InChI=1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H

InChIKey

TUAHORSUHVUKBD-UHFFFAOYSA-N

Canonic Smiles

c1ccc2c(c1)ccc1c2c2ccccc2cc1

Isomeric Smiles

c1cc2ccc3ccccc3c2c2ccccc12

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

26.27

Molar Refractivity

75.41

LOG S

-7.07

Data Source

Names and Identifiers

IUPAC Traditional name

benzo(c)phenanthrene

IUPAC name

tetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene benzo[c]phenanthrene

Synonyms

Benzo(c)phenanthrene3,4-Benzphenanthrene苯并[c]菲Benzo[c]phenanthrene3,4-BenzophenanthreneBenzo[e]phenanthreneBenzo[c]phenanthreneTetrahelicenebenzo(c)phenanthrene3,4-benzophenanthrenetetrahelicenebenzo[c]phenanthrenebenzo-3,4-phenanthreneBcPh3,4-Benzphenanthrene

Names and Identifiers

Registration numbers

KEGG ID

Wikipedia Title

Chemspider ID

CAS Number

MDL Number

PubChem CID

PubChem SID

16222042224892187223447205

Beilstein Number

EC Number

CompTox Database

ACToR Database

PubMed Citation Links

35926676586652310785111409939

Reaxys Registry

1909296

SureChEMBL Database

SCHEMBL535635

CHEBI ID

CHEBI:82292

MetaboLights Database

MTBLS379

BRENDA Database

1.14.12.12

NMRShiftDB Database

20202098

Registration numbers

Properties

Physical Property

Boiling Point

436.7°C @760mmHg

Density

1.19 g/cm³

Flash Point

209.1 °C

Product Information

Empirical Formula (Hill Notation)

C18H12

Grade

BCR® certified Reference Material

Certificate of Analysis

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Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Wikipedia

Benzo(c)phenanthrene

Sigma Aldrich

BCR134

Legal Information
BCR is a registered trademark of European Commission

TRC

B121900

A PAH metabolite having a toxic effect on fish bone metabolite. Also, it is used as a marker of the carcinogenic potency of the polycyclic aromatic hydrocarbons (PAH) mixture. A genotoxic agent.

ChEBI

CHEBI:82292

An ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units.

Molecule Details

References

PubChem Literature

From Data Sources

• Morito, K., et al.: Biol. Pharm. Bull., 24, 351 (1986)

• Ebright, R., et al.: Cancer Res., 46, 2349 (1986)

• Billiard, S., et al.: Toxicol. Sci., 92, 526 (1986)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

benzo(c)phenanthrene

IUPAC name

tetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene benzo[c]phenanthrene

Synonyms

Registration numbers

KEGG ID

Wikipedia Title

Chemspider ID

CAS Number

MDL Number

PubChem CID

PubChem SID

16222042224892187223447205

Beilstein Number

EC Number

CompTox Database

ACToR Database

PubMed Citation Links

35926676586652310785111409939

Reaxys Registry

1909296

SureChEMBL Database

SCHEMBL535635

CHEBI ID

CHEBI:82292

MetaboLights Database

MTBLS379

BRENDA Database

1.14.12.12

NMRShiftDB Database

20202098

Properties

Physical Property

Boiling Point

436.7°C @760mmHg

Density

1.19 g/cm³

Flash Point

209.1 °C

Product Information

Empirical Formula (Hill Notation)

C18H12

Grade

BCR® certified Reference Material

Certificate of Analysis

Molecule Details

BCR134

Legal Information
BCR is a registered trademark of European Commission

TRC

B121900

A PAH metabolite having a toxic effect on fish bone metabolite. Also, it is used as a marker of the carcinogenic potency of the polycyclic aromatic hydrocarbons (PAH) mixture. A genotoxic agent.

ChEBI

CHEBI:82292

An ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units.

References

PubChem Literature

From Data Sources

• Morito, K., et al.: Biol. Pharm. Bull., 24, 351 (1986)

• Ebright, R., et al.: Cancer Res., 46, 2349 (1986)

• Billiard, S., et al.: Toxicol. Sci., 92, 526 (1986)

Bioactivity

PubChem BioAssay

Molecule

ID:126081