EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3JI11Z5REF
EPA CompTox	DTXSID20922957

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3JI11Z5REF

EPA CompTox

DTXSID20922957


InChI Key	JFZBDNJJYDISAN-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)C1=C(C)NC(=C(C1c2cccc3OCOc23)C(=O)OCCN(C)Cc4ccc(F)cc4)C
InChI	InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,25-26H,13-16H2,1-5H3

InChI Key

JFZBDNJJYDISAN-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)C1=C(C)NC(=C(C1c2cccc3OCOc23)C(=O)OCCN(C)Cc4ccc(F)cc4)C

InChI

InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,25-26H,13-16H2,1-5H3

Property Name	Value
Molecular Formula	C29H33F1N2O6
Molecular Weight	524.23
AlogP	4.63
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	9.0
Polar Surface Area	86.66
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C29H33F1N2O6

Molecular Weight

524.23

AlogP

4.63

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

9.0

Polar Surface Area

86.66

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	119413-55-7
NORMAN SUSDAT
FDA SRS	3JI11Z5REF

Resources

Reference

CAS NUMBER

119413-55-7

NORMAN SUSDAT

FDA SRS

3JI11Z5REF

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

ELGODIPINE

Structure

Physicochemical Descriptors

Cross References