EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	89832816U3
EPA CompTox	DTXSID00218582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

89832816U3

EPA CompTox

DTXSID00218582


InChI Key	KWUFTKVMXUYTBF-UHFFFAOYSA-N
Smiles	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)Oc1ccc(NC(=O)C)cc1
InChI	InChI=1S/C27H23ClN2O5/c1-16-23(15-26(32)35-21-10-8-20(9-11-21)29-17(2)31)24-14-22(34-3)12-13-25(24)30(16)27(33)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,31)

InChI Key

KWUFTKVMXUYTBF-UHFFFAOYSA-N

Smiles

COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)Oc1ccc(NC(=O)C)cc1

InChI

InChI=1S/C27H23ClN2O5/c1-16-23(15-26(32)35-21-10-8-20(9-11-21)29-17(2)31)24-14-22(34-3)12-13-25(24)30(16)27(33)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,31)

Property Name	Value
Molecular Formula	C27H23Cl1N2O5
Molecular Weight	490.13
AlogP	6.06
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	90.12
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H23Cl1N2O5

Molecular Weight

490.13

AlogP

6.06

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

90.12

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	68483-33-0
NORMAN SUSDAT
FDA SRS	89832816U3
PubChem	50204
ChemSpider	45526.0

Resources

Reference

CAS NUMBER

68483-33-0

NORMAN SUSDAT

FDA SRS

89832816U3

PubChem

50204

ChemSpider

45526.0

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, 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

APYRAMIDE

Structure

Physicochemical Descriptors

Cross References