EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	D3W0VWG12M
EPA CompTox	DTXSID6025565

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

D3W0VWG12M

EPA CompTox

DTXSID6025565


InChI Key	ZVNPWFOVUDMGRP-UHFFFAOYSA-N
Smiles	OS(O)(=O)=O.CNC1=CC=C(O)C=C1.CNC1=CC=C(O)C=C1
InChI	InChI=1S/2C7H9NO.H2O4S/c21-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h22-5,8-9H,1H3;(H2,1,2,3,4)

InChI Key

ZVNPWFOVUDMGRP-UHFFFAOYSA-N

Smiles

OS(O)(=O)=O.CNC1=CC=C(O)C=C1.CNC1=CC=C(O)C=C1

InChI

InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C14H20N2O6S
Molecular Weight	344.1
AlogP	2.22
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	139.12
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H20N2O6S

Molecular Weight

344.1

AlogP

2.22

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

139.12

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	55-55-0
NORMAN SUSDAT
FDA SRS	D3W0VWG12M

Resources

Reference

CAS NUMBER

55-55-0

NORMAN SUSDAT

FDA SRS

D3W0VWG12M

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

PHENOL, 4-(METHYLAMINO)-, SULFATE (2:1)

Structure

Physicochemical Descriptors

Cross References