EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70431488

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70431488


InChI Key	NDPTTXIBLSWNSF-UHFFFAOYSA-N
Smiles	CC(NC(C)(C)C)C(O)c1cccc(Cl)c1
InChI	InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3

InChI Key

NDPTTXIBLSWNSF-UHFFFAOYSA-N

Smiles

CC(NC(C)(C)C)C(O)c1cccc(Cl)c1

InChI

InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3

Property Name	Value
Molecular Formula	C13H20Cl1N1O1
Molecular Weight	241.12
AlogP	3.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	32.26
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H20Cl1N1O1

Molecular Weight

241.12

AlogP

3.15

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

32.26

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	92264-82-9
NORMAN SUSDAT
PubChem	445
ChemSpider	432.0

Resources

Reference

CAS NUMBER

92264-82-9

NORMAN SUSDAT

PubChem

445

ChemSpider

432.0

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

(1S,2S)-2-(TERT-BUTYLAMINO)-1-(3-CHLOROPHENYL)PROPAN-1-OL

Structure

Physicochemical Descriptors

Cross References