EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QA971541A1
EPA CompTox	DTXSID501016520

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QA971541A1

EPA CompTox

DTXSID501016520


InChI Key	DTGZHCFJNDAHEN-OZEXIGSWSA-N
Smiles	OC=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC
InChI	InChI=1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3

InChI Key

DTGZHCFJNDAHEN-OZEXIGSWSA-N

Smiles

OC=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC

InChI

InChI=1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3

Property Name	Value
Molecular Formula	C28H38N2O4
Molecular Weight	466.28
AlogP	4.64
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	63.19
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H38N2O4

Molecular Weight

466.28

AlogP

4.64

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

63.19

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	483-17-0
NORMAN SUSDAT
FDA SRS	QA971541A1
PubChem	442195

Resources

Reference

CAS NUMBER

483-17-0

NORMAN SUSDAT

FDA SRS

QA971541A1

PubChem

442195

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

CEPHAELINE

Structure

Physicochemical Descriptors

Cross References