EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W9769W09JF
EPA CompTox	DTXSID20868982

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W9769W09JF

EPA CompTox

DTXSID20868982


InChI Key	TYMABNNERDVXID-DLYFRVTGSA-N
Smiles	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C)O
InChI	InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1

InChI Key

TYMABNNERDVXID-DLYFRVTGSA-N

Smiles

C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C)O

InChI

InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1

Property Name	Value
Molecular Formula	C15H21N3O4S1
Molecular Weight	339.13
AlogP	0.7
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	104.93
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H21N3O4S1

Molecular Weight

339.13

AlogP

0.7

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

104.93

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	87726-17-8
NORMAN SUSDAT
FDA SRS	W9769W09JF
PubChem	40466880
ChemSpider	16736434.0

Resources

Reference

CAS NUMBER

87726-17-8

NORMAN SUSDAT

FDA SRS

W9769W09JF

PubChem

40466880

ChemSpider

16736434.0

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

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Structure

Physicochemical Descriptors

Cross References