EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HB2U71MNOT
EPA CompTox	DTXSID70150869

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HB2U71MNOT

EPA CompTox

DTXSID70150869


InChI Key	MHJBZVSGOZTKRH-UHFFFAOYSA-N
Smiles	CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
InChI	InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3

InChI Key

MHJBZVSGOZTKRH-UHFFFAOYSA-N

Smiles

CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1

InChI

InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3

Property Name	Value
Molecular Formula	C25H27N1O2
Molecular Weight	373.2
AlogP	5.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	41.49
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C25H27N1O2

Molecular Weight

373.2

AlogP

5.36

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

41.49

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	114828-90-9
NORMAN SUSDAT
FDA SRS	HB2U71MNOT
PubChem	130621
ChemSpider	2300094.0

Resources

Reference

CAS NUMBER

114828-90-9

NORMAN SUSDAT

FDA SRS

HB2U71MNOT

PubChem

130621

ChemSpider

2300094.0

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

ENDOXIFEN, (E)-

Structure

Physicochemical Descriptors

Cross References