EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	69C642I19V
EPA CompTox	DTXSID20863230

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

69C642I19V

EPA CompTox

DTXSID20863230


InChI Key	POPWFGNRCCUJGU-QQZDHCPGSA-N
Smiles	CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)(C)O)C
InChI	InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35-,44-36-/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1

InChI Key

POPWFGNRCCUJGU-QQZDHCPGSA-N

Smiles

CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)(C)O)C

InChI

InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35-,44-36-/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1

Property Name	Value
Molecular Formula	C42H68N2O2
Molecular Weight	632.53
AlogP	9.86
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	65.18
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C42H68N2O2

Molecular Weight

632.53

AlogP

9.86

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

65.18

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	3625-07-8
NORMAN SUSDAT
FDA SRS	69C642I19V
PubChem	20055475
ChemSpider	16736946.0

Resources

Reference

CAS NUMBER

3625-07-8

NORMAN SUSDAT

FDA SRS

69C642I19V

PubChem

20055475

ChemSpider

16736946.0

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

MEBOLAZINE

Structure

Physicochemical Descriptors

Cross References