EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70239986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70239986


InChI Key	BUXFGXZGTHYNIB-UHFFFAOYSA-N
Smiles	COCCCNc1ccc(NCCCOC)c2c1C(=O)c1ccccc1C2=O
InChI	InChI=1S/C22H26N2O4/c1-27-13-5-11-23-17-9-10-18(24-12-6-14-28-2)20-19(17)21(25)15-7-3-4-8-16(15)22(20)26/h3-4,7-10,23-24H,5-6,11-14H2,1-2H3

InChI Key

BUXFGXZGTHYNIB-UHFFFAOYSA-N

Smiles

COCCCNc1ccc(NCCCOC)c2c1C(=O)c1ccccc1C2=O

InChI

InChI=1S/C22H26N2O4/c1-27-13-5-11-23-17-9-10-18(24-12-6-14-28-2)20-19(17)21(25)15-7-3-4-8-16(15)22(20)26/h3-4,7-10,23-24H,5-6,11-14H2,1-2H3

Property Name	Value
Molecular Formula	C22H26N2O4
Molecular Weight	382.19
AlogP	3.36
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	76.66
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H26N2O4

Molecular Weight

382.19

AlogP

3.36

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

76.66

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	93964-12-6
NORMAN SUSDAT
PubChem	16205904
ChemSpider	17334090.0

Resources

Reference

CAS NUMBER

93964-12-6

NORMAN SUSDAT

PubChem

16205904

ChemSpider

17334090.0

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-BIS((3-METHOXYPROPYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References