EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4ECZ8B7HVV
EPA CompTox	DTXSID50197797

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4ECZ8B7HVV

EPA CompTox

DTXSID50197797


InChI Key	KESAQCMKDBKYJD-UHFFFAOYSA-N
Smiles	Cc1c(Nc2ccccc2)c2c(cc1)C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C21H15NO2/c1-13-11-12-17-18(19(13)22-14-7-3-2-4-8-14)21(24)16-10-6-5-9-15(16)20(17)23/h2-12,22H,1H3

InChI Key

KESAQCMKDBKYJD-UHFFFAOYSA-N

Smiles

Cc1c(Nc2ccccc2)c2c(cc1)C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C21H15NO2/c1-13-11-12-17-18(19(13)22-14-7-3-2-4-8-14)21(24)16-10-6-5-9-15(16)20(17)23/h2-12,22H,1H3

Property Name	Value
Molecular Formula	C21H15N1O2
Molecular Weight	313.11
AlogP	4.51
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.17
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H15N1O2

Molecular Weight

313.11

AlogP

4.51

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.17

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	4947-27-7
NORMAN SUSDAT
FDA SRS	4ECZ8B7HVV
PubChem	21062
ChemSpider	19807.0

Resources

Reference

CAS NUMBER

4947-27-7

NORMAN SUSDAT

FDA SRS

4ECZ8B7HVV

PubChem

21062

ChemSpider

19807.0

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-ANILINO-2-METHYL-9,10-ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References