EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20167801

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20167801


InChI Key	YBMYFNLKIQTRKS-UHFFFAOYSA-N
Smiles	OCCOc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(OCCO)cc4)cccc2C3=O)cc1
InChI	InChI=1S/C30H26N2O6/c33-15-17-37-21-11-7-19(8-12-21)31-25-5-1-3-23-27(25)30(36)28-24(29(23)35)4-2-6-26(28)32-20-9-13-22(14-10-20)38-18-16-34/h1-14,31-34H,15-18H2

InChI Key

YBMYFNLKIQTRKS-UHFFFAOYSA-N

Smiles

OCCOc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(OCCO)cc4)cccc2C3=O)cc1

InChI

InChI=1S/C30H26N2O6/c33-15-17-37-21-11-7-19(8-12-21)31-25-5-1-3-23-27(25)30(36)28-24(29(23)35)4-2-6-26(28)32-20-9-13-22(14-10-20)38-18-16-34/h1-14,31-34H,15-18H2

Property Name	Value
Molecular Formula	C30H26N2O6
Molecular Weight	510.18
AlogP	4.69
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	117.12
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H26N2O6

Molecular Weight

510.18

AlogP

4.69

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

117.12

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	16472-23-4
NORMAN SUSDAT
PubChem	85442
ChemSpider	77056.0

Resources

Reference

CAS NUMBER

16472-23-4

NORMAN SUSDAT

PubChem

85442

ChemSpider

77056.0

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

1,8-BIS((4-(2-HYDROXYETHOXY)PHENYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References