EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60163266

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60163266


InChI Key	GOIRGOFDFRJVMG-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3cccc(Nc4ccc5c6c(cccc6)C(=O)c6cccc4c56)c3C(=O)c2ccc1
InChI	InChI=1S/C31H18N2O3/c32-23-12-4-10-21-27(23)30(35)22-11-5-13-25(28(22)31(21)36)33-24-15-14-17-16-6-1-2-7-18(16)29(34)20-9-3-8-19(24)26(17)20/h1-15,33H,32H2

InChI Key

GOIRGOFDFRJVMG-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3cccc(Nc4ccc5c6c(cccc6)C(=O)c6cccc4c56)c3C(=O)c2ccc1

InChI

InChI=1S/C31H18N2O3/c32-23-12-4-10-21-27(23)30(35)22-11-5-13-25(28(22)31(21)36)33-24-15-14-17-16-6-1-2-7-18(16)29(34)20-9-3-8-19(24)26(17)20/h1-15,33H,32H2

Property Name	Value
Molecular Formula	C31H18N2O3
Molecular Weight	466.13
AlogP	6.15
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	89.26
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C31H18N2O3

Molecular Weight

466.13

AlogP

6.15

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

89.26

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	14608-27-6
NORMAN SUSDAT
PubChem	84551
ChemSpider	76274.0

Resources

Reference

CAS NUMBER

14608-27-6

NORMAN SUSDAT

PubChem

84551

ChemSpider

76274.0

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-5-((7-OXO-7H-BENZ(DE)ANTHRACEN-3-YL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References