EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V38JRC3BMS
EPA CompTox	DTXSID20232886

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V38JRC3BMS

EPA CompTox

DTXSID20232886


InChI Key	AHCFUKJIRUAIDZ-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(Cl)cc2C(=O)c3c(cccc3)C(=O)c2c1
InChI	InChI=1S/C16H10ClNO3/c1-8(19)18-14-7-12-11(6-13(14)17)15(20)9-4-2-3-5-10(9)16(12)21/h2-7H,1H3,(H,18,19)

InChI Key

AHCFUKJIRUAIDZ-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c(Cl)cc2C(=O)c3c(cccc3)C(=O)c2c1

InChI

InChI=1S/C16H10ClNO3/c1-8(19)18-14-7-12-11(6-13(14)17)15(20)9-4-2-3-5-10(9)16(12)21/h2-7H,1H3,(H,18,19)

Property Name	Value
Molecular Formula	C16H10Cl1N1O3
Molecular Weight	299.03
AlogP	3.72
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	66.73
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H10Cl1N1O3

Molecular Weight

299.03

AlogP

3.72

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

66.73

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	84-42-4
NORMAN SUSDAT
FDA SRS	V38JRC3BMS
PubChem	66530
ChemSpider	59901.0

Resources

Reference

CAS NUMBER

84-42-4

NORMAN SUSDAT

FDA SRS

V38JRC3BMS

PubChem

66530

ChemSpider

59901.0

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

ACETAMIDE, N-(3-CHLORO-2-ANTHRAQUINONYL)-

Structure

Physicochemical Descriptors

Cross References