EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WTG9GFA65U
EPA CompTox	DTXSID80870369

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WTG9GFA65U

EPA CompTox

DTXSID80870369


InChI Key	VLQTUNDJHLEFEQ-KGENOOAVSA-N
Smiles	COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChI	InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+

InChI Key

VLQTUNDJHLEFEQ-KGENOOAVSA-N

Smiles

COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1

InChI

InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+

Property Name	Value
Molecular Formula	C32H36N2O3
Molecular Weight	496.27
AlogP	6.72
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	49.85
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C32H36N2O3

Molecular Weight

496.27

AlogP

6.72

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

49.85

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	574013-66-4
NORMAN SUSDAT
FDA SRS	WTG9GFA65U
PubChem	5326713

Resources

Reference

CAS NUMBER

574013-66-4

NORMAN SUSDAT

FDA SRS

WTG9GFA65U

PubChem

5326713

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

FEXARAMINE

Structure

Physicochemical Descriptors

Cross References