EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	22451MYQ9X
EPA CompTox	DTXSID301124523

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

22451MYQ9X

EPA CompTox

DTXSID301124523


InChI Key	QPFQYMONYBAUCY-ZKWXMUAHSA-N
Smiles	OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S]1(=O)=O
InChI	InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

InChI Key

QPFQYMONYBAUCY-ZKWXMUAHSA-N

Smiles

OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S]1(=O)=O

InChI

InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

Property Name	Value
Molecular Formula	C10H16N2O5S1
Molecular Weight	276.08
AlogP	-0.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	116.06
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H16N2O5S1

Molecular Weight

276.08

AlogP

-0.32

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

116.06

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	40720-05-6
NORMAN SUSDAT
FDA SRS	22451MYQ9X

Resources

Reference

CAS NUMBER

40720-05-6

NORMAN SUSDAT

FDA SRS

22451MYQ9X

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

BIOTIN SULFONE

Structure

Physicochemical Descriptors

Cross References