EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8ZW5865T5P
EPA CompTox	DTXSID90186408

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8ZW5865T5P

EPA CompTox

DTXSID90186408


InChI Key	WDJHNJSBPXRITJ-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cccc2c1C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C16H11NO3/c1-9(18)17-13-8-4-7-12-14(13)16(20)11-6-3-2-5-10(11)15(12)19/h2-8H,1H3,(H,17,18)

InChI Key

WDJHNJSBPXRITJ-UHFFFAOYSA-N

Smiles

CC(=O)Nc1cccc2c1C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C16H11NO3/c1-9(18)17-13-8-4-7-12-14(13)16(20)11-6-3-2-5-10(11)15(12)19/h2-8H,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C16H11N1O3
Molecular Weight	265.07
AlogP	3.07
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	66.73
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H11N1O3

Molecular Weight

265.07

AlogP

3.07

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

66.73

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	3274-19-9
NORMAN SUSDAT
FDA SRS	8ZW5865T5P
PubChem	76760
ChemSpider	69216.0

Resources

Reference

CAS NUMBER

3274-19-9

NORMAN SUSDAT

FDA SRS

8ZW5865T5P

PubChem

76760

ChemSpider

69216.0

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

N-ANTHRAQUINON-1-YLACETAMIDE

Structure

Physicochemical Descriptors

Cross References