ISDA: 9VMU

A1ESU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ESU

IUPAC Name: 2-butoxycarbonylbenzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 O4

Molecular weight: 222.237

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-butoxycarbonylbenzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKey	InChI	1.06	YZBOVSFWWNVKRJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCOC(=O)c1ccccc1C(O)=O
SMILES	CACTVS	3.385	CCCCOC(=O)c1ccccc1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCOC(=O)c1ccccc1C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCOC(=O)c1ccccc1C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	8575
ChEBI	88522
ZINC	ZINC000001586773
SureChEMBL	SCHEMBL151027
HMDB	HMDB0013247