EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90201802

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90201802


InChI Key	PJGVHBLZZQDFFM-RSAXXLAASA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChI	InChI=1S/C16H17NO3/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2/t15-/m0/s1

InChI Key

PJGVHBLZZQDFFM-RSAXXLAASA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1

InChI

InChI=1S/C16H17NO3/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2/t15-/m0/s1

Property Name	Value
Molecular Formula	C16H17N1O3
Molecular Weight	271.12
AlogP	2.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	72.55
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H17N1O3

Molecular Weight

271.12

AlogP

2.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

72.55

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	53587-11-4
NORMAN SUSDAT
ChemSpider	19975898.0

Resources

Reference

CAS NUMBER

53587-11-4

NORMAN SUSDAT

ChemSpider

19975898.0

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

O-BENZYL-L-TYROSINE TOLUENE-P-SULPHONATE

Structure

Physicochemical Descriptors

Cross References