EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6O3JS9TPA9
EPA CompTox	DTXSID10171871

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6O3JS9TPA9

EPA CompTox

DTXSID10171871


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


InChI Key	QEUAQXSDDNDOTG-UHFFFAOYSA-N
Smiles	NNC(=O)c1ccc(cc1)c1ccccc1
InChI	InChI=1S/C13H12N2O/c14-15-13(16)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)

InChI Key

QEUAQXSDDNDOTG-UHFFFAOYSA-N

Smiles

NNC(=O)c1ccc(cc1)c1ccccc1

InChI

InChI=1S/C13H12N2O/c14-15-13(16)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)

Property Name	Value
Molecular Formula	C13H12N2O1
Molecular Weight	212.09
AlogP	1.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	55.12
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H12N2O1

Molecular Weight

212.09

AlogP

1.96

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

55.12

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	18622-23-6
NORMAN SUSDAT
FDA SRS	6O3JS9TPA9
PubChem	72718
ChemSpider	65558.0

Resources

Reference

CAS NUMBER

18622-23-6

NORMAN SUSDAT

FDA SRS

6O3JS9TPA9

PubChem

72718

ChemSpider

65558.0


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).

(1,1'-BIPHENYL)-4-CARBOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References