ISDA: 1JQN

Structural Complex

Chemical ID: DCO

IUPAC Name: 3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C4 H5 Cl2 O5 P

Molecular weight: 234.959

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid
OpenEye OEToolkits	1.5.0	3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)\C(=C(/Cl)Cl)CP(=O)(O)O
SMILES_CANONICAL	CACTVS	3.341	OC(=O)C(C[P](O)(O)=O)=C(Cl)Cl
SMILES	CACTVS	3.341	OC(=O)C(C[P](O)(O)=O)=C(Cl)Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C(C(=C(Cl)Cl)C(=O)O)P(=O)(O)O
SMILES	OpenEye OEToolkits	1.5.0	C(C(=C(Cl)Cl)C(=O)O)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)
InChIKey	InChI	1.03	IBGSKYLUHGAGLB-UHFFFAOYSA-N

Chemical Database Mapping