EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PH0033A74X
EPA CompTox	DTXSID60867136

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PH0033A74X

EPA CompTox

DTXSID60867136


InChI Key	DFNYDADZMXPPLY-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c4ccccc4
InChI	InChI=1S/C30H35FN2O3/c1-35-28-15-11-26(12-16-28)30(25-6-3-2-4-7-25)36-23-22-33-20-18-32(19-21-33)17-5-8-29(34)24-9-13-27(31)14-10-24/h2-4,6-7,9-16,30H,5,8,17-23H2,1H3

InChI Key

DFNYDADZMXPPLY-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c4ccccc4

InChI

InChI=1S/C30H35FN2O3/c1-35-28-15-11-26(12-16-28)30(25-6-3-2-4-7-25)36-23-22-33-20-18-32(19-21-33)17-5-8-29(34)24-9-13-27(31)14-10-24/h2-4,6-7,9-16,30H,5,8,17-23H2,1H3

Property Name	Value
Molecular Formula	C30H35F1N2O3
Molecular Weight	490.26
AlogP	5.22
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	12.0
Polar Surface Area	42.01
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H35F1N2O3

Molecular Weight

490.26

AlogP

5.22

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

12.0

Polar Surface Area

42.01

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	65329-79-5
NORMAN SUSDAT
FDA SRS	PH0033A74X

Resources

Reference

CAS NUMBER

65329-79-5

NORMAN SUSDAT

FDA SRS

PH0033A74X

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

MOBENZOXAMINE

Structure

Physicochemical Descriptors

Cross References