EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	67VM6KQG3T
EPA CompTox	DTXSID30188986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

67VM6KQG3T

EPA CompTox

DTXSID30188986


InChI Key	IVZFUJYJXUATPL-UHFFFAOYSA-N
Smiles	CCN(CC)c1ccc(cc1)S(=O)(=O)O
InChI	InChI=1S/C10H15NO3S/c1-3-11(4-2)9-5-7-10(8-6-9)15(12,13)14/h5-8H,3-4H2,1-2H3,(H,12,13,14)

InChI Key

IVZFUJYJXUATPL-UHFFFAOYSA-N

Smiles

CCN(CC)c1ccc(cc1)S(=O)(=O)O

InChI

InChI=1S/C10H15NO3S/c1-3-11(4-2)9-5-7-10(8-6-9)15(12,13)14/h5-8H,3-4H2,1-2H3,(H,12,13,14)

Property Name	Value
Molecular Formula	C10H15N1O3S1
Molecular Weight	229.08
AlogP	1.78
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	57.61
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H15N1O3S1

Molecular Weight

229.08

AlogP

1.78

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

57.61

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	35478-73-0
NORMAN SUSDAT
FDA SRS	67VM6KQG3T
PubChem	118833
ChemSpider	106186.0

Resources

Reference

CAS NUMBER

35478-73-0

NORMAN SUSDAT

FDA SRS

67VM6KQG3T

PubChem

118833

ChemSpider

106186.0

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

N,N-DIETHYLSULPHANILIC ACID

Structure

Physicochemical Descriptors

Cross References