EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KHV7ANE00E
EPA CompTox	DTXSID601024235

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KHV7ANE00E

EPA CompTox

DTXSID601024235


InChI Key	HBIDWFPFQACMBQ-MUUNZHRXSA-N
Smiles	COc1ccc(C[C@]2(C)CN(CCN2C)C(c3ccccc3)c4ccccc4)cc1OC
InChI	InChI=1S/C28H34N2O2/c1-28(20-22-15-16-25(31-3)26(19-22)32-4)21-30(18-17-29(28)2)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,27H,17-18,20-21H2,1-4H3/t28-/m1/s1

InChI Key

HBIDWFPFQACMBQ-MUUNZHRXSA-N

Smiles

COc1ccc(C[C@]2(C)CN(CCN2C)C(c3ccccc3)c4ccccc4)cc1OC

InChI

InChI=1S/C28H34N2O2/c1-28(20-22-15-16-25(31-3)26(19-22)32-4)21-30(18-17-29(28)2)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,27H,17-18,20-21H2,1-4H3/t28-/m1/s1

Property Name	Value
Molecular Formula	C28H34N2O2
Molecular Weight	430.26
AlogP	5.04
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	24.94
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H34N2O2

Molecular Weight

430.26

AlogP

5.04

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

24.94

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	59752-23-7
NORMAN SUSDAT
FDA SRS	KHV7ANE00E

Resources

Reference

CAS NUMBER

59752-23-7

NORMAN SUSDAT

FDA SRS

KHV7ANE00E

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

BENDERIZINE

Structure

Physicochemical Descriptors

Cross References