EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40173388

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40173388


InChI Key	PRRRMBDHOGEKOZ-UHFFFAOYSA-N
Smiles	Nc1ccc(O)c2c1C(=O)c1c(N)c(Cl)c(Cl)c(N)c1C2=O
InChI	InChI=1S/C14H9Cl2N3O3/c15-9-10(16)12(19)8-7(11(9)18)13(21)5-3(17)1-2-4(20)6(5)14(8)22/h1-2,20H,17-19H2

InChI Key

PRRRMBDHOGEKOZ-UHFFFAOYSA-N

Smiles

Nc1ccc(O)c2c1C(=O)c1c(N)c(Cl)c(Cl)c(N)c1C2=O

InChI

InChI=1S/C14H9Cl2N3O3/c15-9-10(16)12(19)8-7(11(9)18)13(21)5-3(17)1-2-4(20)6(5)14(8)22/h1-2,20H,17-19H2

Property Name	Value
Molecular Formula	C14H9Cl2N3O3
Molecular Weight	337.0
AlogP	2.22
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Polar Surface Area	132.43
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H9Cl2N3O3

Molecular Weight

337.0

AlogP

2.22

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Polar Surface Area

132.43

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	19721-24-5
NORMAN SUSDAT
PubChem	88212
ChemSpider	79579.0

Resources

Reference

CAS NUMBER

19721-24-5

NORMAN SUSDAT

PubChem

88212

ChemSpider

79579.0

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

1,4,5-TRIAMINO-2,3-DICHLORO-8-HYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References