EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D572LDV8XP
EPA CompTox	DTXSID20182413

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D572LDV8XP

EPA CompTox

DTXSID20182413


InChI Key	WQNMFEKGZGXWQO-UHFFFAOYSA-N
Smiles	Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3ccccc3)cc2)cc1
InChI	InChI=1S/C27H20N2O2/c1-17-11-13-19(14-12-17)29-23-16-15-22(28-18-7-3-2-4-8-18)24-25(23)27(31)21-10-6-5-9-20(21)26(24)30/h2-16,28-29H,1H3

InChI Key

WQNMFEKGZGXWQO-UHFFFAOYSA-N

Smiles

Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3ccccc3)cc2)cc1

InChI

InChI=1S/C27H20N2O2/c1-17-11-13-19(14-12-17)29-23-16-15-22(28-18-7-3-2-4-8-18)24-25(23)27(31)21-10-6-5-9-20(21)26(24)30/h2-16,28-29H,1H3

Property Name	Value
Molecular Formula	C27H20N2O2
Molecular Weight	404.15
AlogP	6.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	58.2
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H20N2O2

Molecular Weight

404.15

AlogP

6.26

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

58.2

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	28141-00-6
NORMAN SUSDAT
FDA SRS	D572LDV8XP
PubChem	119878
ChemSpider	107034.0

Resources

Reference

CAS NUMBER

28141-00-6

NORMAN SUSDAT

FDA SRS

D572LDV8XP

PubChem

119878

ChemSpider

107034.0

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-((4-METHYLPHENYL)AMINO)-4-(PHENYLAMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References