EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8P4W949T8K
EPA CompTox	DTXSID7022752

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8P4W949T8K

EPA CompTox

DTXSID7022752


InChI Key	UOCJDOLVGGIYIQ-PBFPGSCMSA-N
Smiles	c1cc(ccc1[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4cnn[nH]4)C(=O)O)N)O
InChI	InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1

InChI Key

UOCJDOLVGGIYIQ-PBFPGSCMSA-N

Smiles

c1cc(ccc1[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4cnn[nH]4)C(=O)O)N)O

InChI

InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1

Property Name	Value
Molecular Formula	C18H18N6O5S2
Molecular Weight	462.08
AlogP	0.88
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	178.02
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C18H18N6O5S2

Molecular Weight

462.08

AlogP

0.88

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

178.02

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	51627-14-6
NORMAN SUSDAT
FDA SRS	8P4W949T8K
PubChem	6410758
ChemSpider	4918615.0

Resources

Reference

CAS NUMBER

51627-14-6

NORMAN SUSDAT

FDA SRS

8P4W949T8K

PubChem

6410758

ChemSpider

4918615.0

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

CEFATRIZINE

Structure

Physicochemical Descriptors

Cross References