EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70200272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70200272


InChI Key	MHCBWGDHCLKTPC-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cc(Cl)ccc2)cc1Br
InChI	InChI=1S/C20H12BrClN2O2/c21-14-9-15(24-11-5-3-4-10(22)8-11)16-17(18(14)23)20(26)13-7-2-1-6-12(13)19(16)25/h1-9,24H,23H2

InChI Key

MHCBWGDHCLKTPC-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cc(Cl)ccc2)cc1Br

InChI

InChI=1S/C20H12BrClN2O2/c21-14-9-15(24-11-5-3-4-10(22)8-11)16-17(18(14)23)20(26)13-7-2-1-6-12(13)19(16)25/h1-9,24H,23H2

Property Name	Value
Molecular Formula	C20H12Br1Cl1N2O2
Molecular Weight	425.98
AlogP	5.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	72.19
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H12Br1Cl1N2O2

Molecular Weight

425.98

AlogP

5.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

72.19

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	52222-30-7
NORMAN SUSDAT
PubChem	104127
ChemSpider	94007.0

Resources

Reference

CAS NUMBER

52222-30-7

NORMAN SUSDAT

PubChem

104127

ChemSpider

94007.0

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...

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Last update: Monday, 3 November 2025

1-AMINO-2-BROMO-4-(3-CHLOROANILINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References