EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W1QX9DV96G
EPA CompTox	DTXSID5022649

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W1QX9DV96G

EPA CompTox

DTXSID5022649


InChI Key	FEJKLNWAOXSSNR-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
InChI	InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)

InChI Key

FEJKLNWAOXSSNR-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1

InChI

InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)

Property Name	Value
Molecular Formula	C17H15N1O5
Molecular Weight	313.1
AlogP	3.44
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	85.19
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H15N1O5

Molecular Weight

313.1

AlogP

3.44

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

85.19

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	5003-48-5
NORMAN SUSDAT
FDA SRS	W1QX9DV96G
PubChem	21102
ChemSpider	19846.0

Resources

Reference

CAS NUMBER

5003-48-5

NORMAN SUSDAT

FDA SRS

W1QX9DV96G

PubChem

21102

ChemSpider

19846.0

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

BENORYLATE

Structure

Physicochemical Descriptors

Cross References