EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6856HDT30F
EPA CompTox	DTXSID801001097

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6856HDT30F

EPA CompTox

DTXSID801001097


InChI Key	HOGISBSFFHDTRM-GHXIOONMSA-N
Smiles	COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NO)/C3=CSC(=N3)N)SC1)C(=O)O
InChI	InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

InChI Key

HOGISBSFFHDTRM-GHXIOONMSA-N

Smiles

COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NO)/C3=CSC(=N3)N)SC1)C(=O)O

InChI

InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

Property Name	Value
Molecular Formula	C14H15N5O6S2
Molecular Weight	413.05
AlogP	-0.04
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	171.66
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C14H15N5O6S2

Molecular Weight

413.05

AlogP

-0.04

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

171.66

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	80195-36-4
NORMAN SUSDAT
FDA SRS	6856HDT30F
PubChem	9571072
ChemSpider	7845538.0

Resources

Reference

CAS NUMBER

80195-36-4

NORMAN SUSDAT

FDA SRS

6856HDT30F

PubChem

9571072

ChemSpider

7845538.0

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

CEFDALOXIME

Structure

Physicochemical Descriptors

Cross References