EcoDrugPlus


Synonyms	Nox-100
Status
Molecule Category	Mixture
UNII	3JWCT8LCME

Synonyms

Nox-100

Status

Molecule Category

Mixture

UNII

3JWCT8LCME


InChI Key	IBVJFULICYLKCE-BDVNFPICSA-N
Smiles	CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S
InChI	InChI=1S/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7+/m0/s1

InChI Key

IBVJFULICYLKCE-BDVNFPICSA-N

Smiles

CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S

InChI

InChI=1S/C8H17NO5S2/c1-9(8(15)16)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7+/m0/s1

Property Name	Value
Molecular Formula	C8H17NO5S2
Molecular Weight	271.36
AlogP	-2.43
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	104.39
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H17NO5S2

Molecular Weight

271.36

AlogP

-2.43

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

104.39

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	91840-27-6
ChEMBL	CHEMBL4301787
FDA SRS	3JWCT8LCME
PubChem	23692466
SureChEMBL	SCHEMBL7744502
ZINC	ZINC000001887418
CAS NUMBER	91840-27-6
ChEMBL	CHEMBL4297472
FDA SRS	3JWCT8LCME
PubChem	23692466
SureChEMBL	SCHEMBL7750015

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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, 23^rd March 2026

NOX-100

Structure

Physicochemical Descriptors

Cross References