EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40187965

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40187965


InChI Key	JYEYYBHLLCRINZ-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)c(Cl)c1Oc1ccccc1
InChI	InChI=1S/C20H12ClNO4/c21-15-19(25)14-13(16(22)20(15)26-10-6-2-1-3-7-10)17(23)11-8-4-5-9-12(11)18(14)24/h1-9,25H,22H2

InChI Key

JYEYYBHLLCRINZ-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)c(Cl)c1Oc1ccccc1

InChI

InChI=1S/C20H12ClNO4/c21-15-19(25)14-13(16(22)20(15)26-10-6-2-1-3-7-10)17(23)11-8-4-5-9-12(11)18(14)24/h1-9,25H,22H2

Property Name	Value
Molecular Formula	C20H12Cl1N1O4
Molecular Weight	365.05
AlogP	4.2
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	89.62
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H12Cl1N1O4

Molecular Weight

365.05

AlogP

4.2

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

89.62

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	34391-96-3
NORMAN SUSDAT
PubChem	118673
ChemSpider	106050.0

Resources

Reference

CAS NUMBER

34391-96-3

NORMAN SUSDAT

PubChem

118673

ChemSpider

106050.0

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-3-CHLORO-4-HYDROXY-2-PHENOXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References