EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	04O7H69C4B
EPA CompTox	DTXSID10206334

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

04O7H69C4B

EPA CompTox

DTXSID10206334


InChI Key	AUDFHJLSHQWFQQ-SFHVURJKSA-N
Smiles	COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)N[C@@H](CO)C(=O)O
InChI	InChI=1S/C22H21ClN2O6/c1-12-16(10-20(27)24-18(11-26)22(29)30)17-9-15(31-2)7-8-19(17)25(12)21(28)13-3-5-14(23)6-4-13/h3-9,18,26H,10-11H2,1-2H3,(H,24,27)(H,29,30)/t18-/m0/s1

InChI Key

AUDFHJLSHQWFQQ-SFHVURJKSA-N

Smiles

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

InChI

InChI=1S/C22H21ClN2O6/c1-12-16(10-20(27)24-18(11-26)22(29)30)17-9-15(31-2)7-8-19(17)25(12)21(28)13-3-5-14(23)6-4-13/h3-9,18,26H,10-11H2,1-2H3,(H,24,27)(H,29,30)/t18-/m0/s1

Property Name	Value
Molecular Formula	C22H21Cl1N2O6
Molecular Weight	444.11
AlogP	3.24
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	121.35
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H21Cl1N2O6

Molecular Weight

444.11

AlogP

3.24

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

121.35

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	57645-05-3
NORMAN SUSDAT
FDA SRS	04O7H69C4B
PubChem	65469
ChemSpider	58921.0

Resources

Reference

CAS NUMBER

57645-05-3

NORMAN SUSDAT

FDA SRS

04O7H69C4B

PubChem

65469

ChemSpider

58921.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SERMETACIN

Structure

Physicochemical Descriptors

Cross References