EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AX03A96739
EPA CompTox	DTXSID80864001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AX03A96739

EPA CompTox

DTXSID80864001


InChI Key	XYCYZUNVTJSIML-UHFFFAOYSA-N
Smiles	CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c3ccccc3
InChI	InChI=1S/C28H38N2O4/c1-3-25(23-11-7-5-8-12-23)27(31)33-21-19-29-15-17-30(18-16-29)20-22-34-28(32)26(4-2)24-13-9-6-10-14-24/h5-14,25-26H,3-4,15-22H2,1-2H3

InChI Key

XYCYZUNVTJSIML-UHFFFAOYSA-N

Smiles

CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c3ccccc3

InChI

InChI=1S/C28H38N2O4/c1-3-25(23-11-7-5-8-12-23)27(31)33-21-19-29-15-17-30(18-16-29)20-22-34-28(32)26(4-2)24-13-9-6-10-14-24/h5-14,25-26H,3-4,15-22H2,1-2H3

Property Name	Value
Molecular Formula	C28H38N2O4
Molecular Weight	466.28
AlogP	4.08
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	59.08
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H38N2O4

Molecular Weight

466.28

AlogP

4.08

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

59.08

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	7077-33-0
NORMAN SUSDAT
FDA SRS	AX03A96739

Resources

Reference

CAS NUMBER

7077-33-0

NORMAN SUSDAT

FDA SRS

AX03A96739

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

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Structure

Physicochemical Descriptors

Cross References