EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00201237

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00201237


InChI Key	QUISWUAUMRRNFA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C44H91N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44H2,1-2H3

InChI Key

QUISWUAUMRRNFA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C44H91N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44H2,1-2H3

Property Name	Value
Molecular Formula	C44H91N1
Molecular Weight	633.72
AlogP	16.22
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	42.0
Polar Surface Area	12.03
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C44H91N1

Molecular Weight

633.72

AlogP

16.22

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

42.0

Polar Surface Area

12.03

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	53171-44-1
NORMAN SUSDAT
PubChem	104422
ChemSpider	94268.0

Resources

Reference

CAS NUMBER

53171-44-1

NORMAN SUSDAT

PubChem

104422

ChemSpider

94268.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIDOCOSYLAMINE

Structure

Physicochemical Descriptors

Cross References