EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	XV96F4V45U
EPA CompTox	DTXSID90885424

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

XV96F4V45U

EPA CompTox

DTXSID90885424


InChI Key	SFUJTLIHMWZDTL-UHFFFAOYSA-N
Smiles	O=C(NC1=CC(=CC(N)=C1O)S(=O)(=O)O)C
InChI	InChI=1/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)

InChI Key

SFUJTLIHMWZDTL-UHFFFAOYSA-N

Smiles

O=C(NC1=CC(=CC(N)=C1O)S(=O)(=O)O)C

InChI

InChI=1/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)

Property Name	Value
Molecular Formula	C8H10N2O5S
Molecular Weight	246.03
AlogP	0.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	133.21
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H10N2O5S

Molecular Weight

246.03

AlogP

0.83

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

133.21

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	40306-75-0
NORMAN SUSDAT
FDA SRS	XV96F4V45U
PubChem	99501

Resources

Reference

CAS NUMBER

40306-75-0

NORMAN SUSDAT

FDA SRS

XV96F4V45U

PubChem

99501

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

3-ACETAMIDO-5-AMINO-4-HYDROXYBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References