EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3LU1L73C8Y
EPA CompTox	DTXSID60181288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3LU1L73C8Y

EPA CompTox

DTXSID60181288


InChI Key	RPBAFSBGYDKNRG-NJBDSQKTSA-N
Smiles	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C
InChI	InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

InChI Key

RPBAFSBGYDKNRG-NJBDSQKTSA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C

InChI

InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

Property Name	Value
Molecular Formula	C16H21N3O4S1
Molecular Weight	351.13
AlogP	1.06
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	116.22
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H21N3O4S1

Molecular Weight

351.13

AlogP

1.06

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

116.22

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	26774-90-3
NORMAN SUSDAT
FDA SRS	3LU1L73C8Y
PubChem	71392
ChemSpider	64486.0

Resources

Reference

CAS NUMBER

26774-90-3

NORMAN SUSDAT

FDA SRS

3LU1L73C8Y

PubChem

71392

ChemSpider

64486.0

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

EPICILLIN

Structure

Physicochemical Descriptors

Cross References