EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VJX38Q6JTU
EPA CompTox	DTXSID30168662

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VJX38Q6JTU

EPA CompTox

DTXSID30168662


InChI Key	BSPPFEBCCBLHGW-UHFFFAOYSA-N
Smiles	CN(C)C(=S)Sc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C9H10N2O2S2/c1-10(2)9(14)15-8-5-3-7(4-6-8)11(12)13/h3-6H,1-2H3

InChI Key

BSPPFEBCCBLHGW-UHFFFAOYSA-N

Smiles

CN(C)C(=S)Sc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C9H10N2O2S2/c1-10(2)9(14)15-8-5-3-7(4-6-8)11(12)13/h3-6H,1-2H3

Property Name	Value
Molecular Formula	C9H10N2O2S2
Molecular Weight	242.02
AlogP	2.53
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	46.38
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H10N2O2S2

Molecular Weight

242.02

AlogP

2.53

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

46.38

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	16913-63-6
NORMAN SUSDAT
FDA SRS	VJX38Q6JTU
PubChem	85639
ChemSpider	77236.0

Resources

Reference

CAS NUMBER

16913-63-6

NORMAN SUSDAT

FDA SRS

VJX38Q6JTU

PubChem

85639

ChemSpider

77236.0

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

4-NITROPHENYL DIMETHYLDITHIOCARBAMATE

Structure

Physicochemical Descriptors

Cross References