EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7A73R797QV
EPA CompTox	DTXSID801001542

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7A73R797QV

EPA CompTox

DTXSID801001542


InChI Key	BGUREQRVHBTMGK-UHFFFAOYSA-N
Smiles	O=S(=O)(O)C1=CC(N)=CC=C1CCCCCCCCCCCC
InChI	InChI=1/C18H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)23(20,21)22/h13-15H,2-12,19H2,1H3,(H,20,21,22)

InChI Key

BGUREQRVHBTMGK-UHFFFAOYSA-N

Smiles

O=S(=O)(O)C1=CC(N)=CC=C1CCCCCCCCCCCC

InChI

InChI=1/C18H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)23(20,21)22/h13-15H,2-12,19H2,1H3,(H,20,21,22)

Property Name	Value
Molecular Formula	C18H31NO3S
Molecular Weight	341.2
AlogP	4.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	80.39
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H31NO3S

Molecular Weight

341.2

AlogP

4.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

80.39

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	80822-87-3
NORMAN SUSDAT
FDA SRS	7A73R797QV
PubChem	3018963

Resources

Reference

CAS NUMBER

80822-87-3

NORMAN SUSDAT

FDA SRS

7A73R797QV

PubChem

3018963

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

5-AMINO-2-DODECYLBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References