EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8LW0PP7NLI
EPA CompTox	DTXSID3057933

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8LW0PP7NLI

EPA CompTox

DTXSID3057933


InChI Key	JZPKLLLUDLHCEL-UHFFFAOYSA-N
Smiles	CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C
InChI	InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3

InChI Key

JZPKLLLUDLHCEL-UHFFFAOYSA-N

Smiles

CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C

InChI

InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C17H17Cl1F1N1O4
Molecular Weight	353.08
AlogP	4.58
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	55.84
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H17Cl1F1N1O4

Molecular Weight

353.08

AlogP

4.58

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

55.84

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	110956-75-7
NORMAN SUSDAT
FDA SRS	8LW0PP7NLI
PubChem	11714234
ChemSpider	9888955.0

Resources

Reference

CAS NUMBER

110956-75-7

NORMAN SUSDAT

FDA SRS

8LW0PP7NLI

PubChem

11714234

ChemSpider

9888955.0

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...

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

Last update: Monday, 3 November 2025

PENTOXAZONE

Structure

Physicochemical Descriptors

Cross References