996
  -OEChem-04260609302D

 13 13  0     0  0  0  0  0  0999 V2000
    2.8660    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
996

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenol

> <PUBCHEM_IUPAC_CAS_NAME>
phenol

> <PUBCHEM_IUPAC_NAME>
phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

> <PUBCHEM_CACTVS_XLOGP>
1.588

> <PUBCHEM_CACTVS_EXACT_MASS>
94.0419

> <PUBCHEM_OPENEYE_MF>
C6H6O

> <PUBCHEM_OPENEYE_MW>
94.1112

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)O

> <PUBCHEM_CACTVS_TPSA>
20.23

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
94.0419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
151081

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000108952

> <PUBCHEM_SUBSTANCE_SYNONYM>
108-95-2
139-02-6
14534-23-7
50356-25-7
8002-07-1
AI3-01814
Acide carbolique [French]
Anbesol
Baker's P & S liquid & Ointment
Baker's P and S Liquid and Ointment
Benzene, hydroxy-
Benzenol
CCRIS 504
Campho-Phenique Cold Sore Gel
Campho-Phenique Gel
Campho-Phenique Liquid
Carbolic acid
Carbolic oil
Carbolsaure [German]
Caswell No. 649
EINECS 203-632-7
EPA Pesticide Chemical Code 064001
FEMA No. 3223
Fenol [Dutch, Polish]
Fenolo [Italian]
HSDB 113
Hydroxybenzene
Izal
Liquid phenol
Monohydroxybenzene
Monophenol
NCI-C50124
NSC 36808
Oxybenzene
PHENOL
Paoscle
PhOH
Phenic acid
Phenol (or solutions with 5% or more phenol)
Phenol [JAN]
Phenol alcohol
Phenol solutions [UN2821]  [Poison]
Phenol, liquefied
Phenol, molten [UN2312]  [Poison]
Phenol, pure
Phenol, solid [UN1671]  [Poison]
Phenole [German]
Phenyl alcohol
Phenyl hydrate
Phenyl hydroxide
Phenylic acid
Phenylic alcohol
RCRA waste no. U188
RCRA waste number U188
UN 1671 (solid)
UN 2312 (molten)
UN1671
UN2312
UN2821
Un 2812 (solution)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
108-95-2
139-02-6
14534-23-7
50356-25-7
8002-07-1

> <PUBCHEM_XREF_EXT_ID>
000108952

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000108952

> <PUBCHEM_CID_ASSOCIATIONS>
996  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  6  8
5  7  8
6  7  8

$$$$