EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	34SSX5LDE5
EPA CompTox	DTXSID40868904

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

34SSX5LDE5

EPA CompTox

DTXSID40868904


InChI Key	FLSLEGPOVLMJMN-YSSFQJQWSA-N
Smiles	C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O
InChI	InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1

InChI Key

FLSLEGPOVLMJMN-YSSFQJQWSA-N

Smiles

C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O

InChI

InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1

Property Name	Value
Molecular Formula	C23H26N2O5
Molecular Weight	410.18
AlogP	2.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	106.94
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H26N2O5

Molecular Weight

410.18

AlogP

2.09

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

106.94

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	82768-85-2
NORMAN SUSDAT
FDA SRS	34SSX5LDE5
PubChem	107994
ChemSpider	97106.0

Resources

Reference

CAS NUMBER

82768-85-2

NORMAN SUSDAT

FDA SRS

34SSX5LDE5

PubChem

107994

ChemSpider

97106.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

QUINAPRILAT

Structure

Physicochemical Descriptors

Cross References