EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CO2NHD53YP
EPA CompTox	DTXSID20873798

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CO2NHD53YP

EPA CompTox

DTXSID20873798


InChI Key	ZDCFZNSICAQKSV-UHFFFAOYSA-N
Smiles	CN(C)C1C2CC(CC(=O)C2(O)C(O)=C(C(N)=O)C1=O)C1(C)OC(=O)c2c1c(Cl)ccc2O
InChI	InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,29,32H,6-7H2,1-3H3,(H2,24,30)

InChI Key

ZDCFZNSICAQKSV-UHFFFAOYSA-N

Smiles

CN(C)C1C2CC(CC(=O)C2(O)C(O)=C(C(N)=O)C1=O)C1(C)OC(=O)c2c1c(Cl)ccc2O

InChI

InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,29,32H,6-7H2,1-3H3,(H2,24,30)

Property Name	Value
Molecular Formula	C22H23Cl1N2O8
Molecular Weight	478.11
AlogP	1.62
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	168.45
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H23Cl1N2O8

Molecular Weight

478.11

AlogP

1.62

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

168.45

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	514-53-4
NORMAN SUSDAT
FDA SRS	CO2NHD53YP
PubChem	54738156
ChemSpider	35767462.0

Resources

Reference

CAS NUMBER

514-53-4

NORMAN SUSDAT

FDA SRS

CO2NHD53YP

PubChem

54738156

ChemSpider

35767462.0

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

ISOCHLORTETRACYCLINE

Structure

Physicochemical Descriptors

Cross References