EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L88W2ZR0TI
EPA CompTox	DTXSID70869303

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L88W2ZR0TI

EPA CompTox

DTXSID70869303


InChI Key	PGHWCZITRQNIPM-QPLCGJKRSA-N
Smiles	CC[N+]([O-])(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3
InChI	InChI=1S/C26H28ClNO2/c1-3-28(29,4-2)19-20-30-24-17-15-22(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

PGHWCZITRQNIPM-QPLCGJKRSA-N

Smiles

CC[N+]([O-])(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3

InChI

InChI=1S/C26H28ClNO2/c1-3-28(29,4-2)19-20-30-24-17-15-22(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	C26H28Cl1N1O2
Molecular Weight	421.18
AlogP	6.58
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	32.29
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H28Cl1N1O2

Molecular Weight

421.18

AlogP

6.58

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

32.29

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	97642-74-5
NORMAN SUSDAT
FDA SRS	L88W2ZR0TI

Resources

Reference

CAS NUMBER

97642-74-5

NORMAN SUSDAT

FDA SRS

L88W2ZR0TI

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

CLOMIFENOXIDE

Structure

Physicochemical Descriptors

Cross References