EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N09QLW5PXU
EPA CompTox	DTXSID50951750

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N09QLW5PXU

EPA CompTox

DTXSID50951750


InChI Key	IRCLZBUBOWPFCH-ONJZCGHCSA-N
Smiles	Cc1ccc2c(c3c(c(c2c1O)O)C(=O)[C@]4([C@@H](C3)[C@H](C(=C(C4=O)C(=O)C)O)N)O)C
InChI	InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-27,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1

InChI Key

IRCLZBUBOWPFCH-ONJZCGHCSA-N

Smiles

Cc1ccc2c(c3c(c(c2c1O)O)C(=O)[C@]4([C@@H](C3)[C@H](C(=C(C4=O)C(=O)C)O)N)O)C

InChI

InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-27,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1

Property Name	Value
Molecular Formula	C22H21N1O7
Molecular Weight	411.13
AlogP	1.27
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	158.15
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H21N1O7

Molecular Weight

411.13

AlogP

1.27

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

158.15

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	29144-42-1
NORMAN SUSDAT
FDA SRS	N09QLW5PXU
PubChem	92043388
ChemSpider	16736864.0

Resources

Reference

CAS NUMBER

29144-42-1

NORMAN SUSDAT

FDA SRS

N09QLW5PXU

PubChem

92043388

ChemSpider

16736864.0

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

CETOCYCLINE

Structure

Physicochemical Descriptors

Cross References