EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H3I0B5F8SX
EPA CompTox	DTXSID5058775

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H3I0B5F8SX

EPA CompTox

DTXSID5058775


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


InChI Key	SQAINHDHICKHLX-UHFFFAOYSA-N
Smiles	O=Cc1c2ccccc2ccc1
InChI	InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H

InChI Key

SQAINHDHICKHLX-UHFFFAOYSA-N

Smiles

O=Cc1c2ccccc2ccc1

InChI

InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H

Property Name	Value
Molecular Formula	C11H8O1
Molecular Weight	156.06
AlogP	2.65
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H8O1

Molecular Weight

156.06

AlogP

2.65

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	66-77-3
NORMAN SUSDAT
FDA SRS	H3I0B5F8SX
PubChem	6195
ChemSpider	5960.0

Resources

Reference

CAS NUMBER

66-77-3

NORMAN SUSDAT

FDA SRS

H3I0B5F8SX

PubChem

6195

ChemSpider

5960.0


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-NAPHTHALDEHYDE

Structure

Physicochemical Descriptors

Cross References