EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E1393FZ76L
EPA CompTox	DTXSID40158130

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E1393FZ76L

EPA CompTox

DTXSID40158130


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	YGFXLCAKCKPSQQ-UHFFFAOYSA-N
Smiles	OC(=O)CC1(CCCCC1)C#N
InChI	InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)

InChI Key

YGFXLCAKCKPSQQ-UHFFFAOYSA-N

Smiles

OC(=O)CC1(CCCCC1)C#N

InChI

InChI=1S/C9H13NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-6H2,(H,11,12)

Property Name	Value
Molecular Formula	C9H13N1O2
Molecular Weight	167.09
AlogP	1.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	61.09
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H13N1O2

Molecular Weight

167.09

AlogP

1.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

61.09

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	133481-09-1
NORMAN SUSDAT
FDA SRS	E1393FZ76L
PubChem	11073797
ChemSpider	228197.0

Resources

Reference

CAS NUMBER

133481-09-1

NORMAN SUSDAT

FDA SRS

E1393FZ76L

PubChem

11073797

ChemSpider

228197.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1-CYANOCYCLOHEXYL)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References