Chemical Components in the PDB

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ATO : Summary

Code

ATO

One-letter code

X

Molecule name

CHLOROACETONE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-chloropropan-2-one
OpenEye OEToolkits 1.5.0 1-chloropropan-2-one

Formula

C3 H5 Cl O

Formal charge

0

Molecular weight

92.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClCC(=O)C
SMILES CACTVS 3.341 CC(=O)CCl
SMILES OpenEye OEToolkits 1.5.0 CC(=O)CCl
Canonical SMILES CACTVS 3.341 CC(=O)CCl
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)CCl

IUPAC InChI

InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3

IUPAC InChI key

BULLHNJGPPOUOX-UHFFFAOYSA-N
ATO

wwPDB Information

Atom count

10 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-12-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned