EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S5HT3RX97E
EPA CompTox	DTXSID50234393

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S5HT3RX97E

EPA CompTox

DTXSID50234393


InChI Key	RQGVWYIZAUHBBE-UHFFFAOYSA-N
Smiles	o1c(cnc1c1ccc(cc1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H15NO/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)21-22-15-20(23-21)18-9-5-2-6-10-18/h1-15H

InChI Key

RQGVWYIZAUHBBE-UHFFFAOYSA-N

Smiles

o1c(cnc1c1ccc(cc1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C21H15NO/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)21-22-15-20(23-21)18-9-5-2-6-10-18/h1-15H

Property Name	Value
Molecular Formula	C21H15N1O1
Molecular Weight	297.12
AlogP	5.68
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.03
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H15N1O1

Molecular Weight

297.12

AlogP

5.68

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.03

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	852-37-9
NORMAN SUSDAT
FDA SRS	S5HT3RX97E
PubChem	96728
ChemSpider	74695.0

Resources

Reference

CAS NUMBER

852-37-9

NORMAN SUSDAT

FDA SRS

S5HT3RX97E

PubChem

96728

ChemSpider

74695.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-(BIPHENYL-4-YL)-5-PHENYLOXAZOLE

Structure

Physicochemical Descriptors

Cross References