EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50235027

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50235027


InChI Key	RLTLYWLNLOBLMQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOc1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChI	InChI=1S/C30H33NO3/c1-2-3-4-5-6-7-8-11-21-34-23-19-17-22(18-20-23)31-27-16-12-15-26-28(27)30(33)25-14-10-9-13-24(25)29(26)32/h9-10,12-20,31H,2-8,11,21H2,1H3

InChI Key

RLTLYWLNLOBLMQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOc1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1

InChI

InChI=1S/C30H33NO3/c1-2-3-4-5-6-7-8-11-21-34-23-19-17-22(18-20-23)31-27-16-12-15-26-28(27)30(33)25-14-10-9-13-24(25)29(26)32/h9-10,12-20,31H,2-8,11,21H2,1H3

Property Name	Value
Molecular Formula	C30H33N1O3
Molecular Weight	455.25
AlogP	7.73
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	55.4
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H33N1O3

Molecular Weight

455.25

AlogP

7.73

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

55.4

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	85720-77-0
NORMAN SUSDAT
PubChem	16205633
ChemSpider	17333827.0

Resources

Reference

CAS NUMBER

85720-77-0

NORMAN SUSDAT

PubChem

16205633

ChemSpider

17333827.0

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-((4-(DECYLOXY)PHENYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References