EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5070733

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5070733


InChI Key	LMNCEJDAXFXRNW-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c(OC3(CCCCC3)O2)cc1SSc1c(cc2OC3(CCCCC3)Oc2c1)[N+](=O)[O-]
InChI	InChI=1S/C24H24N2O8S2/c27-25(28)15-11-17-19(33-23(31-17)7-3-1-4-8-23)13-21(15)35-36-22-14-20-18(12-16(22)26(29)30)32-24(34-20)9-5-2-6-10-24/h11-14H,1-10H2

InChI Key

LMNCEJDAXFXRNW-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c(OC3(CCCCC3)O2)cc1SSc1c(cc2OC3(CCCCC3)Oc2c1)[N+](=O)[O-]

InChI

InChI=1S/C24H24N2O8S2/c27-25(28)15-11-17-19(33-23(31-17)7-3-1-4-8-23)13-21(15)35-36-22-14-20-18(12-16(22)26(29)30)32-24(34-20)9-5-2-6-10-24/h11-14H,1-10H2

Property Name	Value
Molecular Formula	C24H24N2O8S2
Molecular Weight	532.1
AlogP	7.17
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	5.0
Polar Surface Area	123.2
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C24H24N2O8S2

Molecular Weight

532.1

AlogP

7.17

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

5.0

Polar Surface Area

123.2

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	67874-25-3
NORMAN SUSDAT
PubChem	105869
ChemSpider	95412.0

Resources

Reference

CAS NUMBER

67874-25-3

NORMAN SUSDAT

PubChem

105869

ChemSpider

95412.0

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

SPIRO[1,3-BENZODIOXOLE-2,1'-CYCLOHEXANE], 5,5''-DITHIOBIS[6-NITRO-

Structure

Physicochemical Descriptors

Cross References