EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZL8HD4RP5B
EPA CompTox	DTXSID3061556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZL8HD4RP5B

EPA CompTox

DTXSID3061556


InChI Key	PENHKTNQUJMHIR-UHFFFAOYSA-N
Smiles	Cc1c(C(=O)O)c(no1)c1ccccc1
InChI	InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)

InChI Key

PENHKTNQUJMHIR-UHFFFAOYSA-N

Smiles

Cc1c(C(=O)O)c(no1)c1ccccc1

InChI

InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C11H9N1O3
Molecular Weight	203.06
AlogP	2.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.33
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H9N1O3

Molecular Weight

203.06

AlogP

2.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.33

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1136-45-4
NORMAN SUSDAT
FDA SRS	ZL8HD4RP5B
PubChem	14343
ChemSpider	13704.0

Resources

Reference

CAS NUMBER

1136-45-4

NORMAN SUSDAT

FDA SRS

ZL8HD4RP5B

PubChem

14343

ChemSpider

13704.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-ISOXAZOLECARBOXYLIC ACID, 5-METHYL-3-PHENYL-

Structure

Physicochemical Descriptors

Cross References