EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H84W1ZC95F
EPA CompTox	DTXSID901046349

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H84W1ZC95F

EPA CompTox

DTXSID901046349


InChI Key	DWELRYDMYVJVSL-GQBJSJAWSA-N
Smiles	[H]C(C)=C1C[N+]2(C)CCC34C2CC1C1=CN2C5=CC=CC=C5C56CC[N+]7(C)CC(=C([H])C)C(CC57)C5=CN(C7=CC=CC=C37)C41OC265
InChI	InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5+,26-6+

InChI Key

DWELRYDMYVJVSL-GQBJSJAWSA-N

Smiles

[H]C(C)=C1C[N+]2(C)CCC34C2CC1C1=CN2C5=CC=CC=C5C56CC[N+]7(C)CC(=C([H])C)C(CC57)C5=CN(C7=CC=CC=C37)C41OC265

InChI

InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5+,26-6+

Property Name	Value
Molecular Formula	C40H44N4O1
Molecular Weight	596.35
AlogP	6.1
Hydrogen Bond Acceptor	3.0
Polar Surface Area	15.71
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C40H44N4O1

Molecular Weight

596.35

AlogP

6.1

Hydrogen Bond Acceptor

3.0

Polar Surface Area

15.71

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	7168-64-1
NORMAN SUSDAT
FDA SRS	H84W1ZC95F

Resources

Reference

CAS NUMBER

7168-64-1

NORMAN SUSDAT

FDA SRS

H84W1ZC95F

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

C-CURARINE

Structure

Physicochemical Descriptors

Cross References