EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	05T9139TJW
EPA CompTox	DTXSID50197292

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

05T9139TJW

EPA CompTox

DTXSID50197292


InChI Key	CHEBXWARWMFQKF-MBNYWOFBSA-N
Smiles	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C)(C)Oc3ccccc3)C(=O)O)C
InChI	InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1

InChI Key

CHEBXWARWMFQKF-MBNYWOFBSA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C)(C)Oc3ccccc3)C(=O)O)C

InChI

InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1

Property Name	Value
Molecular Formula	C18H22N2O5S1
Molecular Weight	378.12
AlogP	2.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	99.43
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H22N2O5S1

Molecular Weight

378.12

AlogP

2.32

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

99.43

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	4780-24-9
NORMAN SUSDAT
FDA SRS	05T9139TJW
PubChem	3038477
ChemSpider	2302042.0

Resources

Reference

CAS NUMBER

4780-24-9

NORMAN SUSDAT

FDA SRS

05T9139TJW

PubChem

3038477

ChemSpider

2302042.0

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

ISOPROPICILLIN

Structure

Physicochemical Descriptors

Cross References