EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	83NB50X92M

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

83NB50X92M


InChI Key	GPMSLJIYNWBYEL-TYNCELHUSA-N
Smiles	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(nc4ccccc4n3)C(=O)O)C(=O)O)C
InChI	InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1

InChI Key

GPMSLJIYNWBYEL-TYNCELHUSA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(nc4ccccc4n3)C(=O)O)C(=O)O)C

InChI

InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1

Property Name	Value
Molecular Formula	C18H16N4O6S1
Molecular Weight	416.08
AlogP	1.15
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	153.28
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C18H16N4O6S1

Molecular Weight

416.08

AlogP

1.15

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

153.28

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	1596-63-0
NORMAN SUSDAT
FDA SRS	83NB50X92M
PubChem	92894
ChemSpider	83858.0

Resources

Reference

CAS NUMBER

1596-63-0

NORMAN SUSDAT

FDA SRS

83NB50X92M

PubChem

92894

ChemSpider

83858.0

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

QUINACILLIN

Structure

Physicochemical Descriptors

Cross References