EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	23Q8M2HE6S
EPA CompTox	DTXSID4048567

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

23Q8M2HE6S

EPA CompTox

DTXSID4048567


InChI Key	GGQJXCQBBONZFX-IWVLMIASSA-N
Smiles	CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)c4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)Cl)O
InChI	InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1

InChI Key

GGQJXCQBBONZFX-IWVLMIASSA-N

Smiles

CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)c4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)Cl)O

InChI

InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1

Property Name	Value
Molecular Formula	C22H21Cl1N2O8
Molecular Weight	476.1
AlogP	1.27
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	2.0
Polar Surface Area	182.61
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H21Cl1N2O8

Molecular Weight

476.1

AlogP

1.27

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

2.0

Polar Surface Area

182.61

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	2013-58-3
NORMAN SUSDAT
FDA SRS	23Q8M2HE6S
ChemSpider	16735890.0

Resources

Reference

CAS NUMBER

2013-58-3

NORMAN SUSDAT

FDA SRS

23Q8M2HE6S

ChemSpider

16735890.0

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

MECLOCYCLINE

Structure

Physicochemical Descriptors

Cross References