EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00205891

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00205891


InChI Key	RRJHESVQVSRQEX-SUYBPPKGSA-N
Smiles	Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(OC=O)c1ccccc1)C2=O)C(=O)O
InChI	InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1

InChI Key

RRJHESVQVSRQEX-SUYBPPKGSA-N

Smiles

Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(OC=O)c1ccccc1)C2=O)C(=O)O

InChI

InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1

Property Name	Value
Molecular Formula	C19H18N6O6S2
Molecular Weight	490.07
AlogP	0.8
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	160.1
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C19H18N6O6S2

Molecular Weight

490.07

AlogP

0.8

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

160.1

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	57268-80-1
NORMAN SUSDAT
PubChem	5284527
ChemSpider	390129.0

Resources

Reference

CAS NUMBER

57268-80-1

NORMAN SUSDAT

PubChem

5284527

ChemSpider

390129.0

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

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Structure

Physicochemical Descriptors

Cross References