EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	S7IGM30961
EPA CompTox	DTXSID6066028

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

S7IGM30961

EPA CompTox

DTXSID6066028


InChI Key	UFPKLWVNKAMAPE-UHFFFAOYSA-N
Smiles	OS(O)(=O)=O.NC1=CC=C(N)C=C1
InChI	InChI=1S/C6H8N2.H2O4S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)

InChI Key

UFPKLWVNKAMAPE-UHFFFAOYSA-N

Smiles

OS(O)(=O)=O.NC1=CC=C(N)C=C1

InChI

InChI=1S/C6H8N2.H2O4S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C6H10N2O4S
Molecular Weight	206.04
AlogP	0.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Polar Surface Area	126.64
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H10N2O4S

Molecular Weight

206.04

AlogP

0.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Polar Surface Area

126.64

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	16245-77-5
NORMAN SUSDAT
FDA SRS	S7IGM30961

Resources

Reference

CAS NUMBER

16245-77-5

NORMAN SUSDAT

FDA SRS

S7IGM30961

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...

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Last update: Monday, 3 November 2025

P-PHENYLENEDIAMINE SULFATE

Structure

Physicochemical Descriptors

Cross References