EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5C8KR48J61
EPA CompTox	DTXSID40178590

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5C8KR48J61

EPA CompTox

DTXSID40178590


InChI Key	IFYJCDHOWBSELI-UHFFFAOYSA-N
Smiles	[Cl-].COc1cc(cc(OC)c1OC)C(=O)OCCC[NH2+]CCC(c2ccccc2)c3ccccc3
InChI	InChI=1S/C28H33NO5/c1-31-25-19-23(20-26(32-2)27(25)33-3)28(30)34-18-10-16-29-17-15-24(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,19-20,24,29H,10,15-18H2,1-3H3

InChI Key

IFYJCDHOWBSELI-UHFFFAOYSA-N

Smiles

[Cl-].COc1cc(cc(OC)c1OC)C(=O)OCCC[NH2+]CCC(c2ccccc2)c3ccccc3

InChI

InChI=1S/C28H33NO5/c1-31-25-19-23(20-26(32-2)27(25)33-3)28(30)34-18-10-16-29-17-15-24(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,19-20,24,29H,10,15-18H2,1-3H3

Property Name	Value
Molecular Formula	C28H33N1O5
Molecular Weight	463.24
AlogP	5.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	66.02
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H33N1O5

Molecular Weight

463.24

AlogP

5.07

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

66.02

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	23891-60-3
NORMAN SUSDAT
FDA SRS	5C8KR48J61

Resources

Reference

CAS NUMBER

23891-60-3

NORMAN SUSDAT

FDA SRS

5C8KR48J61

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

MEPRAMIDIL

Structure

Physicochemical Descriptors

Cross References