EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D4SL77931L
EPA CompTox	DTXSID60868840

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D4SL77931L

EPA CompTox

DTXSID60868840


InChI Key	IKQNRQOUOZJHTR-UWBRJAPDSA-N
Smiles	C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)COC(=O)N)C(=O)O)O
InChI	InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)/t3-,5+,8-/m1/s1

InChI Key

IKQNRQOUOZJHTR-UWBRJAPDSA-N

Smiles

C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)COC(=O)N)C(=O)O)O

InChI

InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)/t3-,5+,8-/m1/s1

Property Name	Value
Molecular Formula	C10H12N2O6S1
Molecular Weight	288.04
AlogP	-0.3
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	131.15
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H12N2O6S1

Molecular Weight

288.04

AlogP

-0.3

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

131.15

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	84845-57-8
NORMAN SUSDAT
FDA SRS	D4SL77931L
PubChem	65633
ChemSpider	59074.0

Resources

Reference

CAS NUMBER

84845-57-8

NORMAN SUSDAT

FDA SRS

D4SL77931L

PubChem

65633

ChemSpider

59074.0

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

RITIPENEM

Structure

Physicochemical Descriptors

Cross References