EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9FPE98DLZ5
EPA CompTox	DTXSID00923068

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9FPE98DLZ5

EPA CompTox

DTXSID00923068


InChI Key	PAQYQSRXLHMIQS-UHFFFAOYSA-N
Smiles	COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCC(C)(C)CN3CCN(CC3)CC=C)C
InChI	InChI=1S/C28H38N4O6/c1-7-11-30-12-14-31(15-13-30)17-28(4,5)18-38-27(34)24-20(3)29-19(2)23(26(33)37-6)25(24)21-9-8-10-22(16-21)32(35)36/h7-10,16,23,25H,1,11-15,17-18H2,2-6H3

InChI Key

PAQYQSRXLHMIQS-UHFFFAOYSA-N

Smiles

COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCC(C)(C)CN3CCN(CC3)CC=C)C

InChI

InChI=1S/C28H38N4O6/c1-7-11-30-12-14-31(15-13-30)17-28(4,5)18-38-27(34)24-20(3)29-19(2)23(26(33)37-6)25(24)21-9-8-10-22(16-21)32(35)36/h7-10,16,23,25H,1,11-15,17-18H2,2-6H3

Property Name	Value
Molecular Formula	C28H38N4O6
Molecular Weight	526.28
AlogP	3.59
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	10.0
Polar Surface Area	114.58
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C28H38N4O6

Molecular Weight

526.28

AlogP

3.59

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

10.0

Polar Surface Area

114.58

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	119687-33-1
NORMAN SUSDAT
FDA SRS	9FPE98DLZ5

Resources

Reference

CAS NUMBER

119687-33-1

NORMAN SUSDAT

FDA SRS

9FPE98DLZ5

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

IGANIDIPINE

Structure

Physicochemical Descriptors

Cross References