EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	508ISH42Z9
EPA CompTox	DTXSID601023499

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

508ISH42Z9

EPA CompTox

DTXSID601023499


InChI Key	ZGNIWNQKJOBSHC-NTFOUPGFSA-N
Smiles	C[C@@H]/1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=N/N=C5CC6CCC7C(CC[C@]8(C)CCC(O)C78)[C@@]6(C)CC5C
InChI	InChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-12-35(44)38(29,4)18-14-30(27)39)19-32(23)41-42-33-20-26-8-10-28-31(40(26,6)22-24(33)2)13-16-37(3)17-15-34(43)36(28)37/h23-31,34-36,43-44H,7-22H2,1-6H3/b41-32+,42-33+/t23-,24?,25+,26?,27+,28?,29+,30+,31?,34?,35+,36?,37-,38+,39+,40+/m1/s1

InChI Key

ZGNIWNQKJOBSHC-NTFOUPGFSA-N

Smiles

C[C@@H]/1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=N/N=C5CC6CCC7C(CC[C@]8(C)CCC(O)C78)[C@@]6(C)CC5C

InChI

InChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-12-35(44)38(29,4)18-14-30(27)39)19-32(23)41-42-33-20-26-8-10-28-31(40(26,6)22-24(33)2)13-16-37(3)17-15-34(43)36(28)37/h23-31,34-36,43-44H,7-22H2,1-6H3/b41-32+,42-33+/t23-,24?,25+,26?,27+,28?,29+,30+,31?,34?,35+,36?,37-,38+,39+,40+/m1/s1

Property Name	Value
Molecular Formula	C40H64N2O2
Molecular Weight	604.5
AlogP	9.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	65.18
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C40H64N2O2

Molecular Weight

604.5

AlogP

9.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

65.18

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	4267-81-6
NORMAN SUSDAT
FDA SRS	508ISH42Z9

Resources

Reference

CAS NUMBER

4267-81-6

NORMAN SUSDAT

FDA SRS

508ISH42Z9

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

BOLAZINE

Structure

Physicochemical Descriptors

Cross References