EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TV240CH11P
EPA CompTox	DTXSID001024794

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TV240CH11P

EPA CompTox

DTXSID001024794


InChI Key	JCSGAUKCDAVARS-SOUFLCLCSA-N
Smiles	CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4cccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)O
InChI	InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-25,27-28,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21-/m0/s1

InChI Key

JCSGAUKCDAVARS-SOUFLCLCSA-N

Smiles

CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4cccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)O

InChI

InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-25,27-28,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21-/m0/s1

Property Name	Value
Molecular Formula	C21H22N2O8
Molecular Weight	430.14
AlogP	0.66
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	2.0
Polar Surface Area	182.61
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H22N2O8

Molecular Weight

430.14

AlogP

0.66

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

2.0

Polar Surface Area

182.61

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	987-02-0
NORMAN SUSDAT
FDA SRS	TV240CH11P
ChemSpider	16736927.0

Resources

Reference

CAS NUMBER

987-02-0

NORMAN SUSDAT

FDA SRS

TV240CH11P

ChemSpider

16736927.0

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

DEMECYCLINE

Structure

Physicochemical Descriptors

Cross References