EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R6D2UI4FLS
EPA CompTox	DTXSID201318048

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R6D2UI4FLS

EPA CompTox

DTXSID201318048


InChI Key	GKIRPKYJQBWNGO-OCEACIFDSA-N
Smiles	CCN(CC)CCOc1ccc(cc1)C(=C(Cl)/c2ccccc2)c3ccccc3;CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1
InChI	InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+

InChI Key

GKIRPKYJQBWNGO-OCEACIFDSA-N

Smiles

CCN(CC)CCOc1ccc(cc1)C(=C(Cl)/c2ccccc2)c3ccccc3;CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+

Property Name	Value
Molecular Formula	C26H28Cl1N1O1
Molecular Weight	405.19
AlogP	6.56
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	12.47
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H28Cl1N1O1

Molecular Weight

405.19

AlogP

6.56

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

12.47

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	15690-57-0
NORMAN SUSDAT
FDA SRS	R6D2UI4FLS

Resources

Reference

CAS NUMBER

15690-57-0

NORMAN SUSDAT

FDA SRS

R6D2UI4FLS

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

ENCLOMIFENE

Structure

Physicochemical Descriptors

Cross References