benzophenone (CHEBI:41308)

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CHEBI:41308 - benzophenone

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ChEBI Name	benzophenone

ChEBI ID	CHEBI:41308

Definition	The simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:41306, CHEBI:3034

Supplier Information	ZINC000008217609

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

BZQ - Ideal conformer

Mrv1927 06292116403D

starting HoverWatcher_5

Time for openFile(BZQ - Ideal conformer

Mrv1927 06292116403D

24 25 0 0 0 0 999 V2000

1.5600 -0.5670 2.5820 C 0 0 0 0 0 0 0 0 0 0 0 0

0.9630 0.0120 3.6880 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.3070 0.5500 3.5930 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.9880 0.5130 2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.3910 -0.0690 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0

0.8890 -0.6170 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.1140 -0.1120 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.0200 -0.2090 -2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.3660 -0.0060 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0

0.9950 0.3020 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0

1.6870 0.3930 -2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0

1.0330 0.1910 -3.6640 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.3160 -0.1090 -3.6830 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.3220 -0.2400 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0

2.5530 -0.9850 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0

1.4910 0.0440 4.6300 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.7670 1.0010 4.4600 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.9790 0.9350 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0

1.3560 -1.0690 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0740 -0.4450 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5060 0.4600 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0

2.7420 0.6270 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5800 0.2680 -4.5930 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8210 -0.2650 -4.6250 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 2 0 0 0 0

1 6 1 0 0 0 0

1 15 1 0 0 0 0

2 3 1 0 0 0 0

2 16 1 0 0 0 0

3 4 2 0 0 0 0

3 17 1 0 0 0 0

4 5 1 0 0 0 0

4 18 1 0 0 0 0

5 6 2 0 0 0 0

5 7 1 0 0 0 0

6 19 1 0 0 0 0

7 9 1 0 0 0 0

7 14 2 0 0 0 0

8 9 2 0 0 0 0

8 13 1 0 0 0 0

8 20 1 0 0 0 0

9 10 1 0 0 0 0

10 11 2 0 0 0 0

10 21 1 0 0 0 0

11 12 1 0 0 0 0

11 22 1 0 0 0 0

12 13 2 0 0 0 0

12 23 1 0 0 0 0

13 24 1 0 0 0 0

M END): 23 ms

reading 24 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

24 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Wikipedia	License
[object Object]
Read full article at Wikipedia

Formula

C13H10O

Net Charge

Average Mass

182.222

Monoisotopic Mass

182.07316

InChI

InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

InChIKey

RWCCWEUUXYIKHB-UHFFFAOYSA-N

SMILES

O=C(C1=CC=CC=C1)C1=CC=CC=C1

Roles Classification
Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

Application(s):	photosensitizing agent A chemical compound that can be excited by light of a specific wavelength and subsequently transfer energy to a chosen reactant. This is commonly molecular oxygen within a cancer tissue, which is converted to (highly rective) singlet state oxygen. This rapidly reacts with any nearby biomolecules, ultimately killing the cancer cells.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	benzophenone (CHEBI:41308) has role photosensitizing agent (CHEBI:47868) benzophenone (CHEBI:41308) has role plant metabolite (CHEBI:76924) benzophenone (CHEBI:41308) is a benzophenones (CHEBI:22726)

Incoming	demethylsulochrin (CHEBI:48948) has functional parent benzophenone (CHEBI:41308) fenofibrate (CHEBI:5001) has functional parent benzophenone (CHEBI:41308) mesotrione (CHEBI:38321) has functional parent benzophenone (CHEBI:41308) Ro 48-8071 (CHEBI:101064) has functional parent benzophenone (CHEBI:41308)

IUPAC Names

benzophenone

diphenylmethanone

Synonyms	Sources
α-oxodiphenylmethane	NIST Chemistry WebBook
α-oxoditane	NIST Chemistry WebBook
Benzophenone	KEGG COMPOUND
benzophenone	UniProt
benzoylbenzene	NIST Chemistry WebBook
Diphenyl ketone	KEGG COMPOUND
DIPHENYLMETHANONE	PDBeChem
Ph₂CO	ChEBI

Manual Xrefs	Databases
2991	ChemSpider
Benzophenone	Wikipedia
BZQ	PDBeChem
C06354	KEGG COMPOUND
DB01878	DrugBank
HMDB0032049	HMDB
View more database links

Registry Numbers	Types	Sources
119-61-9	CAS Registry Number	ChemIDplus
119-61-9	CAS Registry Number	NIST Chemistry WebBook
1238185	Beilstein Registry Number	Beilstein
1238185	Reaxys Registry Number	Reaxys
4256	Gmelin Registry Number	Gmelin

Citations	Types	Sources
10728861	PubMed citation	Europe PMC
10864504	PubMed citation	Europe PMC
10877357	PubMed citation	Europe PMC
14673848	PubMed citation	Europe PMC
15373829	PubMed citation	Europe PMC
15672204	PubMed citation	Europe PMC
16212356	PubMed citation	Europe PMC
16820853	PubMed citation	Europe PMC
16853025	PubMed citation	Europe PMC
16999485	PubMed citation	Europe PMC
17439666	PubMed citation	Europe PMC
17955805	PubMed citation	Europe PMC
19388040	PubMed citation	Europe PMC
19655709	PubMed citation	Europe PMC
19939518	PubMed citation	Europe PMC
20534002	PubMed citation	Europe PMC
21238557	PubMed citation	Europe PMC
21277784	PubMed citation	Europe PMC
21919502	PubMed citation	Europe PMC
23963450	PubMed citation	Europe PMC
24226914	PubMed citation	Europe PMC
25788150	PubMed citation	Europe PMC
26254646	PubMed citation	Europe PMC
26282042	PubMed citation	Europe PMC
30720459	PubMed citation	Europe PMC
32736220	PubMed citation	Europe PMC
33682414	PubMed citation	Europe PMC

Last Modified

29 June 2021

General Comment

2011-03-24

Benzophenone is widely used as a building block in organic synthesis, and as a photosensitizer and photo-initiator in UV-curing applications such as inks, imaging, and clear coatings in the printing industry. It also prevents UV light from damaging scents and colors in products such as perfumes and soaps, and can be added to plastic packaging as a UV blocker, so allowing manufacturers to package UV-sensitive products in clear glass or plastic. Substituted benzophenones such as oxybenzone and dioxybenzone are used in some sunscreens.

CHEBI:41308 - benzophenone

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