EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	9XI67897RG
EPA CompTox	DTXSID9045342

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

9XI67897RG

EPA CompTox

DTXSID9045342


InChI Key	HSHGZXNAXBPPDL-HZGVNTEJSA-N
Smiles	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O
InChI	InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1

InChI Key

HSHGZXNAXBPPDL-HZGVNTEJSA-N

Smiles

CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O

InChI

InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1

Property Name	Value
Molecular Formula	C10H12N2O5S1
Molecular Weight	272.05
AlogP	-0.87
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	109.93
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H12N2O5S1

Molecular Weight

272.05

AlogP

-0.87

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

109.93

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	957-68-6
NORMAN SUSDAT
FDA SRS	9XI67897RG
PubChem	7058093
ChemSpider	390087.0

Resources

Reference

CAS NUMBER

957-68-6

NORMAN SUSDAT

FDA SRS

9XI67897RG

PubChem

7058093

ChemSpider

390087.0

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

7-AMINOCEPHALOSPORANIC ACID

Structure

Physicochemical Descriptors

Cross References