EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LK7S7PF32K
EPA CompTox	DTXSID00143749

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LK7S7PF32K

EPA CompTox

DTXSID00143749


InChI Key	CKBFYMOTEJMJTP-UHFFFAOYSA-N
Smiles	Cc1cccc(Nc2cccc3c2C(=O)c2cccc(Nc4cc(C)ccc4)c2C3=O)c1
InChI	InChI=1S/C28H22N2O2/c1-17-7-3-9-19(15-17)29-23-13-5-11-21-25(23)27(31)22-12-6-14-24(26(22)28(21)32)30-20-10-4-8-18(2)16-20/h3-16,29-30H,1-2H3

InChI Key

CKBFYMOTEJMJTP-UHFFFAOYSA-N

Smiles

Cc1cccc(Nc2cccc3c2C(=O)c2cccc(Nc4cc(C)ccc4)c2C3=O)c1

InChI

InChI=1S/C28H22N2O2/c1-17-7-3-9-19(15-17)29-23-13-5-11-21-25(23)27(31)22-12-6-14-24(26(22)28(21)32)30-20-10-4-8-18(2)16-20/h3-16,29-30H,1-2H3

Property Name	Value
Molecular Formula	C28H22N2O2
Molecular Weight	418.17
AlogP	6.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	58.2
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H22N2O2

Molecular Weight

418.17

AlogP

6.57

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

58.2

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	10114-49-5
NORMAN SUSDAT
FDA SRS	LK7S7PF32K
PubChem	82359
ChemSpider	74327.0

Resources

Reference

CAS NUMBER

10114-49-5

NORMAN SUSDAT

FDA SRS

LK7S7PF32K

PubChem

82359

ChemSpider

74327.0

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

1,5-BIS((3-METHYLPHENYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References