EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5FS1NJ6Q8N

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5FS1NJ6Q8N


InChI Key	MFKMXUFMHOCZHP-CYYJNZCTSA-N
Smiles	COc1ccc(cc1)C(/c2ccc(OCCN3CCCC3)cc2)=C(/c4ccccc4)[N+]([O-])=O.OC(=O)CC(O)(CC(O)=O)C(O)=O
InChI	InChI=1S/C27H28N2O4/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28/h2-4,7-16H,5-6,17-20H2,1H3/b27-26+

InChI Key

MFKMXUFMHOCZHP-CYYJNZCTSA-N

Smiles

COc1ccc(cc1)C(/c2ccc(OCCN3CCCC3)cc2)=C(/c4ccccc4)[N+]([O-])=O.OC(=O)CC(O)(CC(O)=O)C(O)=O

InChI

InChI=1S/C27H28N2O4/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28/h2-4,7-16H,5-6,17-20H2,1H3/b27-26+

Property Name	Value
Molecular Formula	C27H28N2O4
Molecular Weight	444.2
AlogP	5.36
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	64.84
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H28N2O4

Molecular Weight

444.2

AlogP

5.36

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

64.84

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	10448-84-7
NORMAN SUSDAT
FDA SRS	5FS1NJ6Q8N

Resources

Reference

CAS NUMBER

10448-84-7

NORMAN SUSDAT

FDA SRS

5FS1NJ6Q8N

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NITROMIFENE

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