EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N1EXE5EHAN
EPA CompTox	DTXSID80200445

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N1EXE5EHAN

EPA CompTox

DTXSID80200445


InChI Key	XLVXAUNDHWERBM-IVGWJTKZSA-N
Smiles	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI	InChI=1S/C25H27ClN2O8/c1-13-17(10-22(32)27-19(11-29)23(33)24(34)21(31)12-30)18-9-16(36-2)7-8-20(18)28(13)25(35)14-3-5-15(26)6-4-14/h3-9,11,19,21,23-24,30-31,33-34H,10,12H2,1-2H3,(H,27,32)/t19-,21+,23+,24+/m0/s1

InChI Key

XLVXAUNDHWERBM-IVGWJTKZSA-N

Smiles

COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

InChI

InChI=1S/C25H27ClN2O8/c1-13-17(10-22(32)27-19(11-29)23(33)24(34)21(31)12-30)18-9-16(36-2)7-8-20(18)28(13)25(35)14-3-5-15(26)6-4-14/h3-9,11,19,21,23-24,30-31,33-34H,10,12H2,1-2H3,(H,27,32)/t19-,21+,23+,24+/m0/s1

Property Name	Value
Molecular Formula	C25H27Cl1N2O8
Molecular Weight	518.15
AlogP	1.44
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	161.81
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C25H27Cl1N2O8

Molecular Weight

518.15

AlogP

1.44

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

161.81

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	52443-21-7
NORMAN SUSDAT
FDA SRS	N1EXE5EHAN
PubChem	3033980
ChemSpider	2298541.0

Resources

Reference

CAS NUMBER

52443-21-7

NORMAN SUSDAT

FDA SRS

N1EXE5EHAN

PubChem

3033980

ChemSpider

2298541.0

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

GLUCAMETACIN

Structure

Physicochemical Descriptors

Cross References