EcoDrugPlus


Synonyms	Cefotan Cefotetan ICI 156,834 ICI-156834 Ici-156,834 NSC-760045
Status
Molecule Category	Free-form
ATC	J01DC05
UNII	48SPP0PA9Q
EPA CompTox	DTXSID1022762

Synonyms

Cefotan

Cefotetan

ICI 156,834

ICI-156834

Ici-156,834

NSC-760045

Status

Molecule Category

Free-form

ATC

J01DC05

UNII

48SPP0PA9Q

EPA CompTox

DTXSID1022762


InChI Key	SRZNHPXWXCNNDU-IXOPCIAXSA-N
Smiles	CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChI	InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1

InChI Key

SRZNHPXWXCNNDU-IXOPCIAXSA-N

Smiles

CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21

InChI

InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1

Property Name	Value
Molecular Formula	C17H17N7O8S4
Molecular Weight	575.63
AlogP	-1.4
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	219.93
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C17H17N7O8S4

Molecular Weight

575.63

AlogP

-1.4

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

219.93

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

36.0

Resources	Reference
ChEBI	3499
ChEMBL	CHEMBL474579
DrugBank	DB01330
DrugCentral	547
FDA SRS	48SPP0PA9Q
Human Metabolome Database	HMDB0015425
Guide to Pharmacology	10936
KEGG	C06886
SureChEMBL	SCHEMBL61376

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

HMDB0015425

Guide to Pharmacology

10936

KEGG

C06886

SureChEMBL

SCHEMBL61376

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

CEFOTETAN

Structure

Physicochemical Descriptors

Cross References