EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	12JBD7U72K
EPA CompTox	DTXSID201016745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

12JBD7U72K

EPA CompTox

DTXSID201016745


InChI Key	HXRSXEDVVARPHP-UHFFFAOYSA-N
Smiles	CN(C)CC1=CC=C(O1)CSCCN/C(=C/[N+](=O)[O-])/NCC2=CC3=C(C=C2)OCO3
InChI	InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3

InChI Key

HXRSXEDVVARPHP-UHFFFAOYSA-N

Smiles

CN(C)CC1=CC=C(O1)CSCCN/C(=C/[N+](=O)[O-])/NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3

Property Name	Value
Molecular Formula	C20H26N4O5S
Molecular Weight	434.16
AlogP	2.76
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	102.04
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H26N4O5S

Molecular Weight

434.16

AlogP

2.76

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

102.04

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	84845-75-0
NORMAN SUSDAT
FDA SRS	12JBD7U72K
PubChem	66753191
ChemSpider	34988786.0

Resources

Reference

CAS NUMBER

84845-75-0

NORMAN SUSDAT

FDA SRS

12JBD7U72K

PubChem

66753191

ChemSpider

34988786.0

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

NIPEROTIDINE

Structure

Physicochemical Descriptors

Cross References