EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	33ZZ65N5KR
EPA CompTox	DTXSID10223243

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

33ZZ65N5KR

EPA CompTox

DTXSID10223243


InChI Key	ZIIAOWLFHYETAS-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(N)ccc(Cl)c3C(=O)c2c(O)cc1
InChI	InChI=1S/C14H9ClN2O3/c15-5-1-2-6(16)10-9(5)13(19)12-8(18)4-3-7(17)11(12)14(10)20/h1-4,18H,16-17H2

InChI Key

ZIIAOWLFHYETAS-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(N)ccc(Cl)c3C(=O)c2c(O)cc1

InChI

InChI=1S/C14H9ClN2O3/c15-5-1-2-6(16)10-9(5)13(19)12-8(18)4-3-7(17)11(12)14(10)20/h1-4,18H,16-17H2

Property Name	Value
Molecular Formula	C14H9Cl1N2O3
Molecular Weight	288.03
AlogP	1.99
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Polar Surface Area	106.41
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H9Cl1N2O3

Molecular Weight

288.03

AlogP

1.99

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Polar Surface Area

106.41

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	72972-37-3
NORMAN SUSDAT
FDA SRS	33ZZ65N5KR
PubChem	16205286
ChemSpider	17333505.0

Resources

Reference

CAS NUMBER

72972-37-3

NORMAN SUSDAT

FDA SRS

33ZZ65N5KR

PubChem

16205286

ChemSpider

17333505.0

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

1,8-DIAMINO-4-CHLORO-5-HYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References