EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	95K54647BZ
EPA CompTox	DTXSID7022384

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

95K54647BZ

EPA CompTox

DTXSID7022384


InChI Key	TXUZVZSFRXZGTL-UHFFFAOYSA-N
Smiles	CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChI	InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3

InChI Key

TXUZVZSFRXZGTL-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3

Property Name	Value
Molecular Formula	C26H29N1O2
Molecular Weight	387.22
AlogP	5.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	32.7
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H29N1O2

Molecular Weight

387.22

AlogP

5.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

32.7

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	68047-06-3
NORMAN SUSDAT
FDA SRS	95K54647BZ
PubChem	63062
ChemSpider	4509087.0

Resources

Reference

CAS NUMBER

68047-06-3

NORMAN SUSDAT

FDA SRS

95K54647BZ

PubChem

63062

ChemSpider

4509087.0

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

4-HYDROXYTAMOXIFEN

Structure

Physicochemical Descriptors

Cross References