EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5ZA6XMA9RD
EPA CompTox	DTXSID00151263

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5ZA6XMA9RD

EPA CompTox

DTXSID00151263


InChI Key	QAZNDGDSNIGKLU-UHFFFAOYSA-N
Smiles	Nc1ccc(O)c2c1C(=O)c1c(c(Cl)ccc1)C2=O
InChI	InChI=1S/C14H8ClNO3/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,17H,16H2

InChI Key

QAZNDGDSNIGKLU-UHFFFAOYSA-N

Smiles

Nc1ccc(O)c2c1C(=O)c1c(c(Cl)ccc1)C2=O

InChI

InChI=1S/C14H8ClNO3/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,17H,16H2

Property Name	Value
Molecular Formula	C14H8Cl1N1O3
Molecular Weight	273.02
AlogP	2.4
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	80.39
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H8Cl1N1O3

Molecular Weight

273.02

AlogP

2.4

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

80.39

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	116-84-7
NORMAN SUSDAT
FDA SRS	5ZA6XMA9RD
PubChem	8322
ChemSpider	8019.0

Resources

Reference

CAS NUMBER

116-84-7

NORMAN SUSDAT

FDA SRS

5ZA6XMA9RD

PubChem

8322

ChemSpider

8019.0

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

1-AMINO-5-CHLORO-4-HYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References