EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7070135

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7070135


InChI Key	HZRWZAHROYMMFW-UHFFFAOYSA-N
Smiles	CC(C)N(CCCCS(=O)(=O)O)c1cc(C)c(N)cc1
InChI	InChI=1S/C14H24N2O3S/c1-11(2)16(8-4-5-9-20(17,18)19)13-6-7-14(15)12(3)10-13/h6-7,10-11H,4-5,8-9,15H2,1-3H3,(H,17,18,19)

InChI Key

HZRWZAHROYMMFW-UHFFFAOYSA-N

Smiles

CC(C)N(CCCCS(=O)(=O)O)c1cc(C)c(N)cc1

InChI

InChI=1S/C14H24N2O3S/c1-11(2)16(8-4-5-9-20(17,18)19)13-6-7-14(15)12(3)10-13/h6-7,10-11H,4-5,8-9,15H2,1-3H3,(H,17,18,19)

Property Name	Value
Molecular Formula	C14H24N2O3S1
Molecular Weight	300.15
AlogP	2.46
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	83.63
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H24N2O3S1

Molecular Weight

300.15

AlogP

2.46

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

83.63

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	64919-33-1
NORMAN SUSDAT
PubChem	103045
ChemSpider	88511.0

Resources

Reference

CAS NUMBER

64919-33-1

NORMAN SUSDAT

PubChem

103045

ChemSpider

88511.0

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...

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Last update: Monday, 3 November 2025

1-BUTANESULFONIC ACID, 4-[(4-AMINO-3-METHYLPHENYL)(1-METHYLETHYL)AMINO]-

Structure

Physicochemical Descriptors

Cross References