EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LKQ2758W1E

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LKQ2758W1E


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


InChI Key	JFDMLXYWGLECEY-UHFFFAOYSA-N
Smiles	C1OC1Cc2ccccc2
InChI	InChI=1S/C9H10O/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,9H,6-7H2

InChI Key

JFDMLXYWGLECEY-UHFFFAOYSA-N

Smiles

C1OC1Cc2ccccc2

InChI

InChI=1S/C9H10O/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,9H,6-7H2

Property Name	Value
Molecular Formula	C9H10O1
Molecular Weight	134.07
AlogP	1.63
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	12.53
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H10O1

Molecular Weight

134.07

AlogP

1.63

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

12.53

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4436-24-2
NORMAN SUSDAT
FDA SRS	LKQ2758W1E

Resources

Reference

CAS NUMBER

4436-24-2

NORMAN SUSDAT

FDA SRS

LKQ2758W1E


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).

(2,3-EPOXYPROPYL)BENZENE

Structure

Physicochemical Descriptors

Cross References