EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	446I981RBG
EPA CompTox	DTXSID7021443

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

446I981RBG

EPA CompTox

DTXSID7021443


InChI Key	IMQXOALIQRNPPZ-UHFFFAOYSA-N
Smiles	COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCc3ccc(cc3)N4CCN(CC4)C(c5ccccc5)c6ccccc6)C
InChI	InChI=1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,36,38-39H,21-26H2,1-3H3

InChI Key

IMQXOALIQRNPPZ-UHFFFAOYSA-N

Smiles

COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCc3ccc(cc3)N4CCN(CC4)C(c5ccccc5)c6ccccc6)C

InChI

InChI=1S/C41H42N4O6/c1-28-36(40(46)50-3)38(33-15-10-16-35(27-33)45(48)49)37(29(2)42-28)41(47)51-26-21-30-17-19-34(20-18-30)43-22-24-44(25-23-43)39(31-11-6-4-7-12-31)32-13-8-5-9-14-32/h4-20,27,36,38-39H,21-26H2,1-3H3

Property Name	Value
Molecular Formula	C41H42N4O6
Molecular Weight	686.31
AlogP	6.91
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	11.0
Polar Surface Area	114.58
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C41H42N4O6

Molecular Weight

686.31

AlogP

6.91

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

11.0

Polar Surface Area

114.58

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	133743-71-2
NORMAN SUSDAT
FDA SRS	446I981RBG

Resources

Reference

CAS NUMBER

133743-71-2

NORMAN SUSDAT

FDA SRS

446I981RBG

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

AE0047

Structure

Physicochemical Descriptors

Cross References