EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5052383

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5052383


InChI Key	KTVOLKQQNNIGGM-UHFFFAOYSA-N
Smiles	CCCCCCCCCC1=CC(=NNc2c(C)cc(cc2)c2cc(C)c(NN=C3C=C(CCCCCCCCC)C=CC3=O)cc2)C(=O)C=C1
InChI	InChI=1S/C44H58N4O2/c1-5-7-9-11-13-15-17-19-35-21-27-43(49)41(31-35)47-45-39-25-23-37(29-33(39)3)38-24-26-40(34(4)30-38)46-48-42-32-36(22-28-44(42)50)20-18-16-14-12-10-8-6-2/h21-32,45-46H,5-20H2,1-4H3/b47-41-,48-42+

InChI Key

KTVOLKQQNNIGGM-UHFFFAOYSA-N

Smiles

CCCCCCCCCC1=CC(=NNc2c(C)cc(cc2)c2cc(C)c(NN=C3C=C(CCCCCCCCC)C=CC3=O)cc2)C(=O)C=C1

InChI

InChI=1S/C44H58N4O2/c1-5-7-9-11-13-15-17-19-35-21-27-43(49)41(31-35)47-45-39-25-23-37(29-33(39)3)38-24-26-40(34(4)30-38)46-48-42-32-36(22-28-44(42)50)20-18-16-14-12-10-8-6-2/h21-32,45-46H,5-20H2,1-4H3/b47-41-,48-42+

Property Name	Value
Molecular Formula	C44H58N4O2
Molecular Weight	674.46
AlogP	11.92
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	82.92
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C44H58N4O2

Molecular Weight

674.46

AlogP

11.92

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

82.92

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	67990-27-6
NORMAN SUSDAT
ChemSpider	21162564.0

Resources

Reference

CAS NUMBER

67990-27-6

NORMAN SUSDAT

ChemSpider

21162564.0

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

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Structure

Physicochemical Descriptors

Cross References