EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	BTCOFBMHRIBRNW-UHFFFAOYSA-N
Smiles	COCCCNc1cccc2C(=O)c3c(NCCCOC)cccc3C(=O)c12
InChI	InChI=1S/C22H26N2O4/c1-27-13-5-11-23-17-9-3-7-15-19(17)21(25)16-8-4-10-18(20(16)22(15)26)24-12-6-14-28-2/h3-4,7-10,23-24H,5-6,11-14H2,1-2H3

InChI Key

BTCOFBMHRIBRNW-UHFFFAOYSA-N

Smiles

COCCCNc1cccc2C(=O)c3c(NCCCOC)cccc3C(=O)c12

InChI

InChI=1S/C22H26N2O4/c1-27-13-5-11-23-17-9-3-7-15-19(17)21(25)16-8-4-10-18(20(16)22(15)26)24-12-6-14-28-2/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	165038-51-7
NORMAN SUSDAT
PubChem	4988369
ChemSpider	4168577.0

Resources

Reference

CAS NUMBER

165038-51-7

NORMAN SUSDAT

PubChem

4988369

ChemSpider

4168577.0

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-METHYLOXYPROPYL)AMINO]-9,10-ANTHRACENEDIONE

Structure

Physicochemical Descriptors

Cross References