EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2QF9N67QFL
EPA CompTox	DTXSID00148815

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2QF9N67QFL

EPA CompTox

DTXSID00148815


InChI Key	QHFXORCWAQTTGH-UHFFFAOYSA-N
Smiles	CN(C)c1cccc2c(cccc12)S(=O)(=O)NCC(=O)O
InChI	InChI=1S/C14H16N2O4S/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18)

InChI Key

QHFXORCWAQTTGH-UHFFFAOYSA-N

Smiles

CN(C)c1cccc2c(cccc12)S(=O)(=O)NCC(=O)O

InChI

InChI=1S/C14H16N2O4S/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18)

Property Name	Value
Molecular Formula	C14H16N2O4S1
Molecular Weight	308.08
AlogP	1.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	86.71
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H16N2O4S1

Molecular Weight

308.08

AlogP

1.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

86.71

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	1091-85-6
NORMAN SUSDAT
FDA SRS	2QF9N67QFL
PubChem	70666
ChemSpider	63832.0

Resources

Reference

CAS NUMBER

1091-85-6

NORMAN SUSDAT

FDA SRS

2QF9N67QFL

PubChem

70666

ChemSpider

63832.0

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

DANSYLGLYCINE

Structure

Physicochemical Descriptors

Cross References