ACN

ACETONE

Created:	1999-07-08
Last modified:	2024-09-27

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39 entries where ACN is found as a standalone ligand3 entries where ACN is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	10
Chiral Atom Count	0
Bond Count	9
Aromatic Bond Count	0

2D diagram of ACN

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Chemical Component Summary
Name	ACETONE
Systematic Name (OpenEye OEToolkits)	propan-2-one
Formula	C₃ H₆ O
Molecular Weight	58.079
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(C)C
SMILES	CACTVS	3.352	CC(C)=O
SMILES	OpenEye OEToolkits	1.7.0	CC(=O)C
Canonical SMILES	CACTVS	3.352	CC(C)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(=O)C
InChI	InChI	1.03	InChI=1S/C3H6O/c1-3(2)4/h1-2H3
InChIKey	InChI	1.03	CSCPPACGZOOCGX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	180
ChEMBL	CHEMBL14253
ChEBI	CHEBI:15347
CCDC/CSD	AFUBOS, AGEKON, AGAWUB, ADOSER, AGAZUE, ACAPIF, AGEYIU, ABEGUK, ADIYUI, ACISIP, ADURUM, ADORUH, ABUBOO, ACUTUN, ADIMAB, ACAJOF, AGAGEW, ACUGOV, AFEFEZ, ACIVAJ, AFAROP, ACIVEN, AFINUA, ADAWUA, ADIDEY, ACTXCO10, ACIVIR, ACASEF, ACOCAX, AGEFOH, AFEKAY, AFARUV, ADOQEP, ACOPME, AFASEG, ADODOM, AGAWIP, ACANOJ, AGASEH, ACETBR
COD	7110463, 7110465, 7207489

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.