EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L1I691076X
EPA CompTox	DTXSID7052575

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L1I691076X

EPA CompTox

DTXSID7052575


InChI Key	UTMZWCTVPHAOJZ-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)c1nc2c(o1)cccc2
InChI	InChI=1S/C14H11NO/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3

InChI Key

UTMZWCTVPHAOJZ-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)c1nc2c(o1)cccc2

InChI

InChI=1S/C14H11NO/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3

Property Name	Value
Molecular Formula	C14H11N1O1
Molecular Weight	209.08
AlogP	3.8
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.03
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H11N1O1

Molecular Weight

209.08

AlogP

3.8

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.03

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	835-71-2
NORMAN SUSDAT
FDA SRS	L1I691076X
PubChem	70039
ChemSpider	2061.0

Resources

Reference

CAS NUMBER

835-71-2

NORMAN SUSDAT

FDA SRS

L1I691076X

PubChem

70039

ChemSpider

2061.0

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-(4-METHYLPHENYL)-1,3-BENZOXAZOLE

Structure

Physicochemical Descriptors

Cross References