EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	306R88V86P
EPA CompTox	DTXSID6032437

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

306R88V86P

EPA CompTox

DTXSID6032437


InChI Key	JXTHEWSKYLZVJC-UHFFFAOYSA-N
Smiles	O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23
InChI	InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)

InChI Key

JXTHEWSKYLZVJC-UHFFFAOYSA-N

Smiles

O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23

InChI

InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)

Property Name	Value
Molecular Formula	C18H13N1O3
Molecular Weight	291.09
AlogP	4.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	69.89
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H13N1O3

Molecular Weight

291.09

AlogP

4.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

69.89

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	132-66-1
NORMAN SUSDAT
FDA SRS	306R88V86P
PubChem	8594
ChemSpider	8275.0

Resources

Reference

CAS NUMBER

132-66-1

NORMAN SUSDAT

FDA SRS

306R88V86P

PubChem

8594

ChemSpider

8275.0

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

NAPTALAM

Structure

Physicochemical Descriptors

Cross References