EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R8XDP7L3SL
EPA CompTox	DTXSID20938154

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R8XDP7L3SL

EPA CompTox

DTXSID20938154


InChI Key	ODFHGIPNGIAMDK-NJBDSQKTSA-N
Smiles	CC1(C)SC2C(NC(=O)C(N=[N+]=[N-])c3ccccc3)C(=O)N2C1C(O)=O
InChI	InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1

InChI Key

ODFHGIPNGIAMDK-NJBDSQKTSA-N

Smiles

CC1(C)SC2C(NC(=O)C(N=[N+]=[N-])c3ccccc3)C(=O)N2C1C(O)=O

InChI

InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1

Property Name	Value
Molecular Formula	C16H17N5O4S1
Molecular Weight	375.1
AlogP	2.51
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	138.96
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H17N5O4S1

Molecular Weight

375.1

AlogP

2.51

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

138.96

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	17243-38-8
NORMAN SUSDAT
FDA SRS	R8XDP7L3SL
PubChem	15574941
ChemSpider	16735689.0

Resources

Reference

CAS NUMBER

17243-38-8

NORMAN SUSDAT

FDA SRS

R8XDP7L3SL

PubChem

15574941

ChemSpider

16735689.0

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

AZIDOCILLIN

Structure

Physicochemical Descriptors

Cross References