EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JS13873052
EPA CompTox	DTXSID80204100

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JS13873052

EPA CompTox

DTXSID80204100


InChI Key	PXNNCSKFUDOUJS-ZUVQJFRASA-N
Smiles	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)NC(=O)Cc4ccc(cc4)C5=NCCCN5)C(=O)O)C
InChI	InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1

InChI Key

PXNNCSKFUDOUJS-ZUVQJFRASA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)NC(=O)Cc4ccc(cc4)C5=NCCCN5)C(=O)O)C

InChI

InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1

Property Name	Value
Molecular Formula	C28H31N5O5S1
Molecular Weight	549.2
AlogP	3.14
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	147.18
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C28H31N5O5S1

Molecular Weight

549.2

AlogP

3.14

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

147.18

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	55530-41-1
NORMAN SUSDAT
FDA SRS	JS13873052
PubChem	3058737
ChemSpider	2319838.0

Resources

Reference

CAS NUMBER

55530-41-1

NORMAN SUSDAT

FDA SRS

JS13873052

PubChem

3058737

ChemSpider

2319838.0

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

ROTAMICILLIN

Structure

Physicochemical Descriptors

Cross References