EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JD2C43D2RN
EPA CompTox	DTXSID20151260

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JD2C43D2RN

EPA CompTox

DTXSID20151260


InChI Key	BYGSHXHLDPUXIF-UHFFFAOYSA-N
Smiles	Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2c(cccc2)C3=O)cc1
InChI	InChI=1S/C22H18N2O2/c1-12-7-9-14(10-8-12)24-17-11-13(2)20(23)19-18(17)21(25)15-5-3-4-6-16(15)22(19)26/h3-11,24H,23H2,1-2H3

InChI Key

BYGSHXHLDPUXIF-UHFFFAOYSA-N

Smiles

Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2c(cccc2)C3=O)cc1

InChI

InChI=1S/C22H18N2O2/c1-12-7-9-14(10-8-12)24-17-11-13(2)20(23)19-18(17)21(25)15-5-3-4-6-16(15)22(19)26/h3-11,24H,23H2,1-2H3

Property Name	Value
Molecular Formula	C22H18N2O2
Molecular Weight	342.14
AlogP	4.4
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

C22H18N2O2

Molecular Weight

342.14

AlogP

4.4

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	116-77-8
NORMAN SUSDAT
FDA SRS	JD2C43D2RN
PubChem	67008
ChemSpider	60364.0

Resources

Reference

CAS NUMBER

116-77-8

NORMAN SUSDAT

FDA SRS

JD2C43D2RN

PubChem

67008

ChemSpider

60364.0

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-METHYL-4-((4-METHYLPHENYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References