EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	47UDJ8GA54

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

47UDJ8GA54


InChI Key	MFSKHDSIPVDCDE-NFFDBFGFSA-N
Smiles	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=C(C=C4)O)C(=O)O)C
InChI	InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11-,12-,13+,16-/m1/s1

InChI Key

MFSKHDSIPVDCDE-NFFDBFGFSA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=C(C=C4)O)C(=O)O)C

InChI

InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/t11-,12-,13+,16-/m1/s1

Property Name	Value
Molecular Formula	C19H23N3O5S1
Molecular Weight	405.14
AlogP	1.12
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	110.18
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H23N3O5S1

Molecular Weight

405.14

AlogP

1.12

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

110.18

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	53861-02-2
NORMAN SUSDAT
FDA SRS	47UDJ8GA54
PubChem	10001337
ChemSpider	8176918.0

Resources

Reference

CAS NUMBER

53861-02-2

NORMAN SUSDAT

FDA SRS

47UDJ8GA54

PubChem

10001337

ChemSpider

8176918.0

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

OXETACILLIN

Structure

Physicochemical Descriptors

Cross References